Details of the Drug

General Information of Drug (ID: DMNA9KW)

Drug Name
CCT251545
Synonyms
1661839-45-7; 8-(3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one; CHEMBL3408213; 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one; CCT-251545; 8-{3-Chloro-5-[4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl]pyridin-4-Yl}-2,8-Diazaspiro[4.5]decan-1-One; GTPL8945; SCHEMBL17113515; CHEBI:143114; AMY16654; BCP17378; EX-A2539; BDBM50073190; NSC784591; s7981; ZINC212373586; CCT 251545; CS-5359; NSC-784591; AC-31717; HY-12681; DB-119021; CCT 251545;CCT-251545; CCT-251545;CCT 251545; Q27075796; 2,8-Diazaspiro[4.5]decan-1-one, 8-[3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-; 4TV; 8-[3-Chloro-5-[4-(1-methyl-1H-pyrazole-4-yl)phenyl]-4-pyridyl]-2,8-diazaspiro[4.5]decane-1-one
Indication
Disease Entry ICD 11 Status REF
Colorectal cancer 2B91.Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 421.9
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H24ClN5O
IUPAC Name
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
Canonical SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC(=C3N4CCC5(CCNC5=O)CC4)Cl
InChI
InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChIKey
LBFYQISQYCGDDW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
77050682
ChEBI ID
CHEMBL3408213
TTD ID
D70HIN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 8 (CDK8) TTBJR4L CDK8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Kinase inhibitors: the road ahead. Nat Rev Drug Discov. 2018 May;17(5):353-377.