General
Preferred name
Simurosertib
Synonyms
TAK-931 ()
TAK931F ()
Tak-931 ()
Tak 931 ()
P&D ID
PD098098
CAS
1330782-76-7
Tags
available
drug candidate
Drug indication
Neoplasm
Solid tumour/cancer
Drug Status
investigational
Max Phase
2.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Simurosertib (TAK-931) is an orally active, selective and ATP-competitive cell division cycle 7 (CDC7) kinase inhibitor, with an IC50 of <0.3 nM. Simurosertib has anti-cancer activity[1].
PRICE 216
DESCRIPTION Simurosertib (TAK-931) is an oral Cdc7 (cell division cycle 7-related protein kinase) inhibitor that is being developed by Millennium Pharmaceuticals/Takeda for potential antineoplastic activity in CDC7-overexpressing tumour cells . Cdc7 is a serine/threonine kinase and cell division cycle protein. Simurosertib sensitizes tumour cells to DNA-damaging chemotherapies by functioning to disrupt the cells' ability to recover from DNA damage . (GtoPdb)
DESCRIPTION Simurosertib (TAK-931) is a selective and ATP-competitive cell division cycle 7 kinase inhibitor (IC50: <0.3 nM). (TargetMol Bioactive Compound Library)
Cell lines
1
Organisms
0
Compound Sets
8
Cayman Chemical Bioactives
32519
ChEMBL Drugs
CHEMBL4297644
DrugBank
DB16330
DrugMAP
DM1ALY9
Guide to Pharmacology
10317
MedChem Express Bioactive Compound Library
HY-100888
Selleckchem Bioactive Compound Library
simurosertib
TargetMol Bioactive Compound Library
T12642L
External IDs
22
Properties
(calculated by RDKit )
Molecular Weight
341.13
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
2
Rotatable Bonds
2
Ring Count
6
Aromatic Ring Count
3
cLogP
2.84
TPSA
77.67
Fraction CSP3
0.47
Chiral centers
1.0
Largest ring
6.0
QED
0.75
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Cdc7
CDK
Pathway
Cell Cycle/DNA Damage
Cell Cycle/Checkpoint
Source data