Ocifisertib

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H34N4O3
Molecular Weight	534.6481
Optical Activity	( - )
Defined Stereocenters	4 / 4
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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=DADASRPKWOGKCU-FVTQAUBDSA-N

InChI=1S/C33H34N4O3/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/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/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

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 21:14:06 GMT 2023` Edited by `admin` on `Fri Dec 15 21:14:06 GMT 2023`
Record UNII	TL1UD860AA
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Ocifisertib

Official Name

English

ocifisertib [INN]

Common Name

English

CFI-400945 FREE BASE

Code

English

(1R,2S)-2-{3-[(E)-2-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)ethen-1-yl]-1Hindazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one

Systematic Name

English

(1R,2S)-2-[3-[(1E)-2-[4-[[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5′-methoxyspiro[cyclopropane-1,3′-[3H]indol]-2′(1′H)-one

Systematic Name

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)-

Systematic Name

English

Code System Code Type Description

CAS

1338806-73-7