Zilurgisertib Fumarate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H38N4O3.C4H4O4.2H2O
Molecular Weight	654.7504
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.OC(=O)\C=C\C(O)=O.NC1=C(C=C(C=N1)C2=CC=C(C=C2)[C@@]34C[C@@H]3CN(C4)C5CCOCC5)C(=O)NC67CCC(O)(CC6)CC7

InChI

InChIKey=TYGOIKFMUXDYPB-NZTRXVCXSA-N

InChI=1S/C30H38N4O3.C4H4O4.2H2O/c31-26-25(27(35)33-28-7-10-29(36,11-8-28)12-9-28)15-21(17-32-26)20-1-3-22(4-2-20)30-16-23(30)18-34(19-30)24-5-13-37-14-6-24;5-3(6)1-2-4(7)8;;/h1-4,15,17,23-24,36H,5-14,16,18-19H2,(H2,31,32)(H,33,35);1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1+;;/t23-,28?,29?,30+;;;/m1.../s1

HIDE SMILES / InChI

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C30H38N4O3
Molecular Weight	502.6477
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
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 14:48:17 GMT 2023` Edited by `admin` on `Sat Dec 16 14:48:17 GMT 2023`
Record UNII	1R349830SB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Zilurgisertib Fumarate

Official Name

English

INCB-000928 FUMARATE DIHYDRATE

Code

English

2-AMINO-N-(4-HYDROXYBICYCLO(2.2.2)OCTAN-1-YL)-5-(4-((1R,5S)-3-(TETRAHYDRO-2H-PYRAN-4-YL)-3-AZABICYCLO(3.1.0)HEXAN-1-YL)PHENYL)NICOTINAMIDE FUMARATE DIHYDRATE

Systematic Name

English

NBU928

Code

English

3-Pyridinecarboxamide, 2-amino-N-(4-hydroxybicyclo[2.2.2]oct-1-yl)-5-[4-[(1R,5S)-3-(tetrahydro-2H-pyran-4-yl)-3-azabicyclo[3.1.0]hex-1-yl]phenyl]-, (2E)-2-butenedioate, hydrate (1:1:2)

Systematic Name

English

ZILURGISERTIB FUMARATE [USAN]

Common Name

English

INCB000928 FUMARATE DIHYDRATE

Code

English

NBU-928

Code

English

Zilurgisertib Fumarate Dihydrate

Common Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

750320