Details of the Drug

General Information of Drug (ID: DM61GPQ)

Drug Name
KYS-05064
Synonyms KYS-05064; CHEMBL217660; SCHEMBL14417343; BDBM50192101; 2-(3-ethyl-2-(piperidin-1-yl)-3,4-dihydroquinazolin-4-yl)-N-(4-(4-methylphenylsulfonamido)benzyl)acetamide
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) 559.7
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H37N5O3S
IUPAC Name
2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]acetamide
Canonical SMILES
CCN1C(C2=CC=CC=C2N=C1N3CCCCC3)CC(=O)NCC4=CC=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C31H37N5O3S/c1-3-36-29(27-9-5-6-10-28(27)33-31(36)35-19-7-4-8-20-35)21-30(37)32-22-24-13-15-25(16-14-24)34-40(38,39)26-17-11-23(2)12-18-26/h5-6,9-18,29,34H,3-4,7-8,19-22H2,1-2H3,(H,32,37)
InChIKey
AAULUGZZFCAQJP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11964508
ChEBI ID
CHEMBL217660
TTD ID
D02DDI
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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 3D pharmacophore based virtual screening of T-type calcium channel blockers. Bioorg Med Chem. 2007 Jan 15;15(2):1091-105.