Ocifisertib fumarate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H34N4O3.C4H4O4
Molecular Weight	650.7202
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C\C(O)=O.COC1=CC2=C(NC(=O)[C@@]23C[C@H]3C4=CC=C5C(NN=C5\C=C\C6=CC=C(CN7C[C@H](C)O[C@H](C)C7)C=C6)=C4)C=C1

InChI

InChIKey=AQCDFVLWUWJREO-WQVJSASDSA-N

InChI=1S/C33H34N4O3.C4H4O4/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38;5-3(6)1-2-4(7)8/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1+/t20-,21+,28-,33-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C33H34N4O3
Molecular Weight	534.6481
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	1
Optical Activity	UNSPECIFIED

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

Approval Year

Targets

Primary Target	Pharmacology	Potency
Serine/threonine-protein kinase PLK4 3 Target ID: CHEMBL3788 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25723005 \| https://www.ncbi.nlm.nih.gov/pubmed/25043604	Inhibitor 8297	2.8 nM [IC50]
Serine/threonine-protein kinase Aurora-A 37 Target ID: CHEMBL4722 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25723005	Inhibitor 8297	140.0 nM [IC50]
Nerve growth factor receptor Trk-A 15 Target ID: CHEMBL2815 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25723005	Inhibitor 8297	6.0 nM [IC50]
Neurotrophic tyrosine kinase receptor type 2 14 Target ID: CHEMBL4898 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25723005	Inhibitor 8297	9.0 nM [IC50]
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) 2 Target ID: CHEMBL2111375 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25723005	Inhibitor 8297	22.0 nM [IC50]

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 23:54:32 GMT 2023` Edited by `admin` on `Fri Dec 15 23:54:32 GMT 2023`
Record UNII	09OB3E5QTD
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

Ocifisertib fumarate

Common Name

English

CFI-400945

Code

English

(1R,2S)-E-2-(3-(4-((CIS-2,6-DIMETHYLMORPHOLINO)METHYL)STYRYL)-1H-INDAZOL-6-YL)-5'- METHOXYSPIRO(CYCLOPROPANE-1,3'-INDOLIN)-2'-ONE FUMARATE SALT

Systematic Name

English

CFI-400945 FUMARATE

Code

English

SPIRO(CYCLOPROPANE-1,3'-(3H)INDOL)-2'(1'H)-ONE, 2-(3-((1E)-2-(4-(((2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL)METHYL)PHENYL)ETHENYL)-1H-INDAZOL-6-YL)-5'-METHOXY-, (1R,2S)-, (2E)-2-BUTENEDIOATE (1:1)

Systematic Name

English

CFI 400945 [WHO-DD]

Common Name

English

Code System Code Type Description

PUBCHEM

91754527