ABARELIX

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C72H95ClN14O14
Molecular Weight	1416.063
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ABARELIX

Structure Search

SMILES

CC(C)C[C@H](NN[C@H](CC(N)=O)C(=O)C(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC2=CC=CN=C2)NC(=O)[C@@H](CC3=CC=C(Cl)C=C3)NC(=O)[C@@H](CC4=CC=C5C=CC=CC5=C4)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C)C(N)=O

InChI

InChIKey=LNNDRFNNTDYHIO-OMYILHBOSA-N

InChI=1S/C72H95ClN14O14/c1-41(2)32-58(69(98)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)70(99)78-43(5)65(75)94)85-84-54(38-62(74)91)63(92)64(93)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)83-68(97)57(36-48-14-12-29-76-39-48)82-67(96)56(34-45-20-25-51(73)26-21-45)81-66(95)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,84-85,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,94)(H,78,99)(H,79,89)(H,80,98)(H,81,95)(H,82,96)(H,83,97)/t43-,53+,54-,55-,56-,57-,58+,59+,60+,61+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C72H95ClN14O14
Molecular Weight	1416.063
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:45:01 UTC 2023` Edited by `admin` on `Fri Dec 15 15:45:01 UTC 2023`
Record UNII	W486SJ5824
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ABARELIX

Official Name

English

ABARELIX [ORANGE BOOK]

Common Name

English

ABARELIX [VANDF]

Common Name

English

R-3827

Code

English

PPI-149

Code

English

R-382

Code

English

R382

Code

English

abarelix [INN]

Common Name

English

N-ACETYL-3-(2-NAPHTHYL)-D-ALANYL-4-CHLORO-D-PHENYLALANYL-3-(3-PYRIDYL)-D-ALANYL-L-SERYL-N-METHYL-L-TYROSYL-D-ASPARAGINYL-L-LEUCYL-N(SUP 6)-ISOPROPYL-L-LYSYL-L-PROLYL-D-ALANINAMIDE

Common Name

English

ABARELIX [MART.]

Common Name

English

Abarelix [WHO-DD]

Common Name

English

R3827

Code

English

ABARELIX [USAN]

Common Name

English

PLENAXIS

Brand Name

English

ABARELIX [MI]

Common Name

English

Classification Tree Code System Code

WHO-VATC

QL02BX01

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

WHO-ATC

L02BX01

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

EU-Orphan Drug

EU/3/10/771

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

NCI_THESAURUS

C2092

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

LIVERTOX

2

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

Code System Code Type Description

PUBCHEM

146019569

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

EPA CompTox

DTXSID20171443

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

RXCUI

301739

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

RxNorm

USAN

JJ-39

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

EVMPD

SUB07359MIG

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

MERCK INDEX

m1273

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

Merck Index

ChEMBL

CHEMBL1252

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

CAS

183552-38-7

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

CHEBI

337298

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

DRUG BANK

DB00106

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

SMS_ID

100000082343

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

IUPHAR

1188

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

DRUG CENTRAL

35

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

NCI_THESAURUS

C2015

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

WIKIPEDIA

ABARELIX

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

FDA UNII

W486SJ5824

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

INN

7689

Created by admin on Fri Dec 15 15:45:01 UTC 2023 , Edited by admin on Fri Dec 15 15:45:01 UTC 2023

PRIMARY

Related Record Type Details


					MJK4KMT12V

GONADOTROPIN-RELEASING HORMONE RECEPTOR

TARGET -> INHIBITOR


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					W486SJ5824

ABARELIX

EXCRETED UNCHANGED

Comments:

In humans, approximately 13% of unchanged abarelix was recovered in urine after a 15 μg/kg IM injection

Qualification:

URINE

Amount:


					8XA4VN1LH4

LUTEINIZING HORMONE

TARGET -> INHIBITOR

Comments:

Saturation binding studies revealed that [125I]-abarelix has a very high affinity (KD = 0.1 nM) for the rat pituitary LHRH receptor.

Qualification:

Kd

Amount:

Related Record Type Details


					W486SJ5824

ABARELIX

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC

Biological Half-life	PHARMACOKINETIC