ICATIBANT

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C59H89N19O13S
Molecular Weight	1304.522
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ICATIBANT

Structure Search

SMILES

[H][C@]12C[C@]([H])(N(C(=O)[C@@]3([H])CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@]6([H])C[C@@H](O)CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C=CC=C4)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI

InChIKey=QURWXBZNHXJZBE-SKXRKSCCSA-N

InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C59H89N19O13S
Molecular Weight	1304.522
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:02:04 UTC 2023` Edited by `admin` on `Sat Dec 16 17:02:04 UTC 2023`
Record UNII	7PG89G35Q7
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ICATIBANT

Official Name

English

L-ARGININE, D-ARGINYL-L-ARGINYL-L-PROLYL-TRANS-4-HYDROXY-L-PROLYLGLYCYL-3-(2-THIENYL)-L-ALANYL-L-SERYL-D-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBONYL-L-(2.ALPHA.,3A.BETA.,7A.BETA.)-OCTAHYDRO-1H-INDOLE-2-CARBONYL-

Common Name

English

Icatibant [WHO-DD]

Common Name

English

ICATIBANT [VANDF]

Common Name

English

ICATIBANT [MI]

Common Name

English

(R)-ARGINYL-(S)-ARGINYL-(S)-PROLYL-(2S,4R)-(4-HYDROXYPROLYL)GLYCYL-(S)-(3-(2-THIENYL)ALANYL)-(S)-SERYL-(R)-((1,2,3,4-TETRAHYDRO-3-ISOQUINOLYL)CARBONYL)-(2S,3AS,7AS)-((HEXAHYDRO-2-INDOLINYL)CARBONYL)-(S)-ARGININE

Common Name

English

ICATIBANT [EMA EPAR]

Common Name

English

icatibant [INN]

Common Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

176203

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

NDF-RT

N0000182965

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

NCI_THESAURUS

C257

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

WHO-ATC

C01EB19

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

FDA ORPHAN DRUG

184804

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

WHO-VATC

QB06AC02

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

EMA ASSESSMENT REPORTS

FIRAZYR (AUTHORIZED: ANGIOEDEMAS, HEREDITARY)

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

WHO-ATC

B06AC02

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

Code System Code Type Description

DAILYMED

7PG89G35Q7

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

NDF-RT

N0000182964

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

Bradykinin B2 Receptor Antagonists [MoA]

NCI_THESAURUS

C98883

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

CAS

130308-48-4

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

DRUG BANK

DB06196

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

SMS_ID

100000083651

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

DRUG CENTRAL

4186

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

WIKIPEDIA

ICATIBANT

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

RXCUI

1148138

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

RxNorm

MESH

C065679

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

MERCK INDEX

m6192

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

Merck Index

PUBCHEM

6918173

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

EPA CompTox

DTXSID20903963

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

FDA UNII

7PG89G35Q7

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

ChEMBL

CHEMBL2028850

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

INN

6922

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

EVMPD

SUB08104MIG

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

IUPHAR

667

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

CHEBI

68556

Created by admin on Sat Dec 16 17:02:05 UTC 2023 , Edited by admin on Sat Dec 16 17:02:05 UTC 2023

PRIMARY

Related Record Type Details


					325O8467XK

ICATIBANT ACETATE

SALT/SOLVATE -> PARENT


					XTI76G93Q3

B2 BRADYKININ RECEPTOR

TARGET -> AGONIST

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					7PG89G35Q7

ICATIBANT

EXCRETED UNCHANGED

Comments:

The percentage of unchanged drug recovered in urine relative to dose administered is only about 5-6%, indicating that the drug is primarily cleared by non-renal mechanisms.

Qualification:

URINE

Amount:

Related Record Type Details


					7PG89G35Q7

ICATIBANT

ACTIVE MOIETY

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

Tmax	PHARMACOKINETIC				dose subcutaneous (SC) administration

Biological Half-life	PHARMACOKINETIC