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Details

Stereochemistry ABSOLUTE
Molecular Formula C33H28ClFN4O10
Molecular Weight 695.048
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALISERTIB ACYL GLUCURONIDE

SMILES

COC1=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C5=C(OC)C=CC=C5F)=CC=C1C(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O

InChI

InChIKey=AHFRPFYWSJFZTM-AHCJWZABSA-N
InChI=1S/C33H28ClFN4O10/c1-46-21-5-3-4-20(35)23(21)25-19-10-15(34)6-8-17(19)24-14(12-36-25)13-37-33(39-24)38-16-7-9-18(22(11-16)47-2)31(45)49-32-28(42)26(40)27(41)29(48-32)30(43)44/h3-11,13,26-29,32,40-42H,12H2,1-2H3,(H,43,44)(H,37,38,39)/t26-,27-,28+,29-,32-/m0/s1

HIDE SMILES / InChI

Molecular Formula C33H28ClFN4O10
Molecular Weight 695.048
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:08:25 UTC 2023
Edited
by admin
on Thu Jul 06 21:08:25 UTC 2023
Record UNII
55MJC54XB8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALISERTIB ACYL GLUCURONIDE
Common Name English
ALISERTIB METABOLITE M1
Common Name English
(2S,3S,4S,5R,6S)-6-(4-((9-CHLORO-7-(2-FLUORO-6-METHOXY-PHENYL)-5H-PYRIMIDO(5,4-D)(2)BENZAZEPIN-2-YL)AMINO)-2-METHOXY-BENZOYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
55MJC54XB8
Created by admin on Thu Jul 06 21:08:25 UTC 2023 , Edited by admin on Thu Jul 06 21:08:25 UTC 2023
PRIMARY
PUBCHEM
145996676
Created by admin on Thu Jul 06 21:08:25 UTC 2023 , Edited by admin on Thu Jul 06 21:08:25 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
TRACE
URINE
PARENT -> METABOLITE
MAJOR
PLASMA