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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

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 Sat Dec 16 16:35:29 UTC 2023
Edited
by admin
on Sat Dec 16 16:35:29 UTC 2023
Record UNII
U8UE6EDA4L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2R)-2-ACETAMIDO-3-(3-((4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)AMINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID
Systematic Name English
ALLITINIB METABOLITE M12
Common Name English
Code System Code Type Description
PUBCHEM
155929104
Created by admin on Sat Dec 16 16:35:29 UTC 2023 , Edited by admin on Sat Dec 16 16:35:29 UTC 2023
PRIMARY
FDA UNII
U8UE6EDA4L
Created by admin on Sat Dec 16 16:35:29 UTC 2023 , Edited by admin on Sat Dec 16 16:35:29 UTC 2023
PRIMARY
Related Record Type Details
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