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Details

Stereochemistry ACHIRAL
Molecular Formula C27H20ClFN4O4
Molecular Weight 518.924
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALISERTIB

SMILES

COC1=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C5=C(OC)C=CC=C5F)=CC=C1C(O)=O

InChI

InChIKey=ZLHFILGSQDJULK-UHFFFAOYSA-N
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

HIDE SMILES / InChI
Molecular Formula C27H20ClFN4O4
Molecular Weight 518.924
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 17:37:03 UTC 2023
Edited
by admin
on Fri Dec 15 17:37:03 UTC 2023
Record UNII
T66ES73M18
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALISERTIB
INN   USAN   WHO-DD  
INN   USAN  
Official Name English
MLN8237
Code English
ALISERTIB [USAN]
Common Name English
alisertib [INN]
Common Name English
BENZOIC ACID, 4-((9-CHLORO-7-(2-FLUORO-6-METHOXYPHENYL)-5H-PYRIMIDO(5,4-D)(2)BENZAZEPIN-2-YL)AMINO)-2-METHOXY-
Common Name English
Alisertib [WHO-DD]
Common Name English
MLN-8237
Code English
4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxy-benzoic acid
Systematic Name English
MLN 8237
Code English
Classification Tree Code System Code
NCI_THESAURUS C129825
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
NCI_THESAURUS C62556
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
FDA ORPHAN DRUG 400313
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
EU-Orphan Drug EU/3/12/1074
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
FDA ORPHAN DRUG 369112
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
Code System Code Type Description
EVMPD
SUB128442
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
WIKIPEDIA
Alisertib
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
FDA UNII
T66ES73M18
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
SMS_ID
100000153914
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
NCI_THESAURUS
C71717
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
EPA CompTox
DTXSID30145539
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
DRUG BANK
DB05220
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
MESH
C550258
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
ChEMBL
CHEMBL483158
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
PUBCHEM
24771867
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
INN
9331
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
CAS
1028486-01-2
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
USAN
XX-123
Created by admin on Fri Dec 15 17:37:03 UTC 2023 , Edited by admin on Fri Dec 15 17:37:03 UTC 2023
PRIMARY
Related Record Type Details
Structure of ALISERTIB
EXCRETED UNCHANGED
AMOUNT EXCRETED
FECAL
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A1
METABOLIC ENZYME -> SUBSTRATE
MAJOR
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A3
METABOLIC ENZYME -> SUBSTRATE
MAJOR
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A8
METABOLIC ENZYME -> SUBSTRATE
MAJOR
AURORA KINASE A
TARGET -> INHIBITOR
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAJOR
Structure of ALISERTIB SODIUM
SALT/SOLVATE -> PARENT
Structure of ALISERTIB SODIUM ANHYDROUS
SALT/SOLVATE -> PARENT
Related Record Type Details
Structure of 4-((9-CHLORO-7-(2-FLUORO-6-METHOXY-PHENYL)-5-HYDROXY-5H-PYRIMIDO(5,4-D)(2)BENZAZEPIN-2-YL)AMINO)-2-METHOXY-BENZOIC ACID
METABOLITE -> PARENT
MINOR
PLASMA
Structure of 4-((9-CHLORO-7-(2-FLUORO-6-METHOXY-PHENYL)-5-HYDROXY-5H-PYRIMIDO(5,4-D)(2)BENZAZEPIN-2-YL)AMINO)-2-METHOXY-BENZOIC ACID
METABOLITE -> PARENT
MAJOR
FECAL
Structure of ALISERTIB ACYL GLUCURONIDE
METABOLITE -> PARENT
MAJOR
PLASMA
Structure of O-DESMETHYL ALISERTIB
METABOLITE -> PARENT
FECAL
Structure of ALISERTIB ACYL GLUCURONIDE
METABOLITE -> PARENT
TRACE
URINE
Structure of 4-((4-(4-CHLORO-2-(2-FLUORO-6-METHOXY-BENZOYL)PHENYL)-5-(HYDROXYMETHYL)PYRIMIDIN-2-YL)AMINO)-2-METHOXY-BENZOIC ACID
METABOLITE -> PARENT
FECAL
Structure of O-DESMETHYL ALISERTIB
METABOLITE -> PARENT
MAJOR
PLASMA
Related Record Type Details
Structure of ALISERTIB
ACTIVE MOIETY
NIH
NCATS
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DISCLAIMER
HHS VULNERABILITY DISCLOSURE
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