Details of the Drug

General Information of Drug (ID: DMKFE6X)

Drug Name
IN1535
Synonyms 220792-57-4; CTK8F1119; K00613a; ZINC00582597; NCGC00390411-01; RT-011271
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 403.9
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H26ClN7O
IUPAC Name
2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
Canonical SMILES
CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC(=C3)N)Cl
InChI
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)
InChIKey
RAMROQQYRRQPDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549304
TTD ID
D0DM5S
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 1 (CDK1) TTH6V3D CDK1_HUMAN Binder [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 1 (CDK1) DTT CDK1 5.27E-108 1.97 3.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 M-phase regulation of the recruitment of mRNAs onto polysomes using the CDK1/cyclin B inhibitor aminopurvalanol. Biochem Biophys Res Commun. 2003 Jul 11;306(4):880-6.