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Details

Stereochemistry ACHIRAL
Molecular Formula C25H14ClF2N4O2.Na
Molecular Weight 498.844
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MLN8054 SODIUM

SMILES

[Na+].[O-]C(=O)C1=CC=C(NC2=NC3=C(CN=C(C4=CC(Cl)=CC=C34)C5=C(F)C=CC=C5F)C=N2)C=C1

InChI

InChIKey=CPUPAOAXNTYRQJ-UHFFFAOYSA-M
InChI=1S/C25H15ClF2N4O2.Na/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34;/h1-10,12H,11H2,(H,33,34)(H,30,31,32);/q;+1/p-1

HIDE SMILES / InChI

Approval Year

Name Type Language
MLN8054 SODIUM
Common Name English
BENZOIC ACID, 4-((9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO(5,4-D)(2)BENZAZEPIN-2-YL)AMINO)-, MONOSODIUM SALT
Common Name English
BENZOIC ACID, 4-((9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO(5,4-D)(2)BENZAZEPIN-2-YL)AMINO)-, SODIUM SALT (1:1)
Common Name English
Code System Code Type Description
CAS
869366-15-4
Created by admin on Fri Dec 15 15:55:42 UTC 2023 , Edited by admin on Fri Dec 15 15:55:42 UTC 2023
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DRUG BANK
DBSALT002432
Created by admin on Fri Dec 15 15:55:42 UTC 2023 , Edited by admin on Fri Dec 15 15:55:42 UTC 2023
PRIMARY
FDA UNII
931G05H22J
Created by admin on Fri Dec 15 15:55:42 UTC 2023 , Edited by admin on Fri Dec 15 15:55:42 UTC 2023
PRIMARY
SMS_ID
300000038513
Created by admin on Fri Dec 15 15:55:42 UTC 2023 , Edited by admin on Fri Dec 15 15:55:42 UTC 2023
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PUBCHEM
71587833
Created by admin on Fri Dec 15 15:55:42 UTC 2023 , Edited by admin on Fri Dec 15 15:55:42 UTC 2023
PRIMARY
EPA CompTox
DTXSID70235988
Created by admin on Fri Dec 15 15:55:42 UTC 2023 , Edited by admin on Fri Dec 15 15:55:42 UTC 2023
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