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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 of Zilurgisertib Fumarate

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
  • Download
Name Type Language
Zilurgisertib Fumarate
USAN  
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
USAN  
Common Name English
Classification Tree Code System Code
FDA ORPHAN DRUG 750320
Created by admin on Sat Dec 16 14:48:17 GMT 2023 , Edited by admin on Sat Dec 16 14:48:17 GMT 2023
Code System Code Type Description
FDA UNII
1R349830SB
Created by admin on Sat Dec 16 14:48:17 GMT 2023 , Edited by admin on Sat Dec 16 14:48:17 GMT 2023
PRIMARY
CAS
2173390-29-7
Created by admin on Sat Dec 16 14:48:17 GMT 2023 , Edited by admin on Sat Dec 16 14:48:17 GMT 2023
NON-SPECIFIC STOICHIOMETRY
USAN
KL-254
Created by admin on Sat Dec 16 14:48:17 GMT 2023 , Edited by admin on Sat Dec 16 14:48:17 GMT 2023
PRIMARY
NCI_THESAURUS
C199021
Created by admin on Sat Dec 16 14:48:17 GMT 2023 , Edited by admin on Sat Dec 16 14:48:17 GMT 2023
PRIMARY
PUBCHEM
162623634
Created by admin on Sat Dec 16 14:48:17 GMT 2023 , Edited by admin on Sat Dec 16 14:48:17 GMT 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE
Related Record Type Details
ACTIVE MOIETY