TEMSIROLIMUS

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C56H87NO16
Molecular Weight	1030.2871
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of TEMSIROLIMUS

Structure Search

SMILES

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]4CC[C@@H](OC(=O)C(C)(CO)CO)[C@@H](C4)OC

InChI

InChIKey=CBPNZQVSJQDFBE-FUXHJELOSA-N

InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C56H87NO16
Molecular Weight	1030.2871
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	15 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:49:12 UTC 2023` Edited by `admin` on `Fri Dec 15 15:49:12 UTC 2023`
Record UNII	624KN6GM2T
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

TEMSIROLIMUS

Official Name

English

TEMSIROLIMUS [VANDF]

Common Name

English

RAPAMYCIN 42-(2,2-BIS(HYDROXYMETHYL)PROPIONATE)

Common Name

English

TORISEL

Brand Name

English

TEMSIROLIMUS [JAN]

Common Name

English

Temsirolimus [WHO-DD]

Common Name

English

TEMSIROLIMUS [EMA EPAR]

Common Name

English

TEMSIROLIMUS [ORANGE BOOK]

Common Name

English

TEMSIROLIMUS [USAN]

Common Name

English

temsirolimus [INN]

Common Name

English

RAPAMYCIN, 42-(3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPANOATE)

Common Name

English

CCI-779

Code

English

TEMSIROLIMUS [MI]

Common Name

English

TEMSIROLIMUS [MART.]

Common Name

English

Classification Tree Code System Code

NDF-RT

N0000175076

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

EMA ASSESSMENT REPORTS

TORISEL (AUTHORIZED: LYMPHOMA, MANTLE-CELL)

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

EMA ASSESSMENT REPORTS

TORISEL (AUTHORIZED: CARCINOMA, RENAL CELL)

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

NDF-RT

N0000175605

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

NCI_THESAURUS

C2201

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

FDA ORPHAN DRUG

196404

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

LIVERTOX

NBK548811

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

WHO-ATC

L01XE09

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

WHO-VATC

QL01XE09

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

EU-Orphan Drug

EU/3/06/365

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

Code System Code Type Description

EVMPD

SUB21308

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

USAN

LL-109

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

IUPHAR

5892

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

HSDB

7931

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

DRUG BANK

DB06287

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

DRUG CENTRAL

4161

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

LACTMED

Temsirolimus

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

INN

8212

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

MERCK INDEX

m10555

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

Merck Index

FDA UNII

624KN6GM2T

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

MESH

C401859

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

PUBCHEM

6918289

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

WIKIPEDIA

Temsirolimus

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

ChEMBL

CHEMBL1201182

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

CAS

162635-04-3

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

EPA CompTox

DTXSID2040945

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

NCI_THESAURUS

C1844

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

SMS_ID

100000089582

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

RXCUI

657797

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

RxNorm

DAILYMED

624KN6GM2T

Created by admin on Fri Dec 15 15:49:13 UTC 2023 , Edited by admin on Fri Dec 15 15:49:13 UTC 2023

PRIMARY

Related Record Type Details


					8E4LAA4357

CYTOCHROME P450 2D6

METABOLIC ENZYME -> INHIBITOR

Qualification:

IC50

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> INHIBITOR

Qualification:

IC50

Amount:


					L9DP834D1P

CYTOCHROME P450 2C9

METABOLIC ENZYME -> INHIBITOR

Qualification:

IC50

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Comments:

The percentage of [14C]temsirolimus bound to proteins at concentrations of 100 ng/mL when calculated for undiluted human plasma in erythrocyte suspensions was 87.1%.

Interaction Type:

BINDING

Amount:


					805SU96HKF

CYTOCHROME P450 3A5

METABOLIC ENZYME -> INHIBITOR

Qualification:

IC50

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR


					1788PW098Q

SERINE/THREONINE-PROTEIN KINASE MTOR

TARGET -> INHIBITOR


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Comments:

The percentage of [14C]temsirolimus bound to proteins at concentrations of 10 ng/mL when calculated for undiluted human plasma in erythrocyte suspensions was 85.0%

Interaction Type:

BINDING

Amount:

Related Record Type Details

7D8AE6F258

35-HYDROXYL TEMSIROLIMUS

METABOLITE -> PARENT


					CJ53D4I5U1

36-HYDROXYL TEMSIROLIMUS

METABOLITE -> PARENT


					E1EHI6L1G0

N-OXIDE TEMSIROLIMUS

METABOLITE -> PARENT


					GE8RF914I4

32-O-DESMETHYL TEMSIROLIMUS

METABOLITE -> PARENT

Related Record Type Details


					624KN6GM2T

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC				INTRAVENOUS ADMINISTRATION SINGLE DOSE