ALISERTIB SODIUM

Details

Stereochemistry	ACHIRAL
Molecular Formula	C27H19ClFN4O4.Na.H2O
Molecular Weight	558.921
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.[Na+].COC1=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C5=C(OC)C=CC=C5F)=CC=C1C([O-])=O

InChI

InChIKey=WLPXWQKMVACWII-UHFFFAOYSA-M

InChI=1S/C27H20ClFN4O4.Na.H2O/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);;1H2/q;+1;/p-1

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

Molecular Formula	HO
Molecular Weight	17.0073
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 01:40:32 UTC 2023` Edited by `admin` on `Sat Dec 16 01:40:32 UTC 2023`
Record UNII	T76P158V9D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ALISERTIB SODIUM

Official Name

English

MLN8237-004

Code

English

MLN-8237-004

Code

English

Alisertib sodium [WHO-DD]

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-, SODIUM SALT, HYDRATE (1:1:1)

Common Name

English

ALISERTIB SODIUM [USAN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C471