(2R)-2-ACETAMIDO-3-(3-((4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)AMINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H22ClN5O5S
Molecular Weight	503.959
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2R)-2-ACETAMIDO-3-(3-((4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)AMINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID

Structure Search

SMILES

CC(=O)N[C@@H](CSCCC(=O)NC1=CC2=C(NC3=CC=C(O)C(Cl)=C3)N=CN=C2C=C1)C(O)=O

InChI

InChIKey=ZVLOBPAXNJDPJR-SFHVURJKSA-N

InChI=1S/C22H22ClN5O5S/c1-12(29)26-18(22(32)33)10-34-7-6-20(31)27-13-2-4-17-15(8-13)21(25-11-24-17)28-14-3-5-19(30)16(23)9-14/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H,26,29)(H,27,31)(H,32,33)(H,24,25,28)/t18-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H22ClN5O5S
Molecular Weight	503.959
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:03:51 GMT 2025` Edited by `admin` on `Wed Apr 02 08:03:51 GMT 2025`
Record UNII	U8UE6EDA4L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ALLITINIB METABOLITE M12

Preferred Name

English

(2R)-2-ACETAMIDO-3-(3-((4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)AMINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID

Systematic Name

English

Code System Code Type Description

PUBCHEM

155929104

Created by admin on Wed Apr 02 08:03:51 GMT 2025 , Edited by admin on Wed Apr 02 08:03:51 GMT 2025

PRIMARY

FDA UNII

U8UE6EDA4L

Created by admin on Wed Apr 02 08:03:51 GMT 2025 , Edited by admin on Wed Apr 02 08:03:51 GMT 2025

PRIMARY

Related Record Type Details


					CX0M5RO7CY

ALLITINIB

PARENT -> METABOLITE

Qualification:

FECAL