Details of the Drug

General Information of Drug (ID: DM7K5Z3)

Drug Name
KYS-05071
Synonyms KYS-05071; CHEMBL214951
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): 1 Molecular Weight (mw) 523.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H30FN5O3S
IUPAC Name
2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
Canonical SMILES
CCN1C(C2=CC=CC=C2N=C1N(C)C)CC(=O)NCC3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H30FN5O3S/c1-4-33-25(23-7-5-6-8-24(23)30-27(33)32(2)3)17-26(34)29-18-19-9-13-21(14-10-19)31-37(35,36)22-15-11-20(28)12-16-22/h5-16,25,31H,4,17-18H2,1-3H3,(H,29,34)
InChIKey
HWGHVXQPQONJBP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44416758
ChEBI ID
CHEMBL214951
TTD ID
D0JO8Q
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav3.1 (CACNA1G) TT729IR CAC1G_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Growth inhibition of human cancer cells in vitro by T-type calcium channel blockers. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5014-7.