Details of the Drug

General Information of Drug (ID: DM3MID9)

Drug Name
KYS-05001
Synonyms KYS-05001; CHEMBL114695; SCHEMBL14417320; BDBM50148175; N-Benzyl-2-(3-phenyl-2-piperidin-1-yl-3,4-dihydro-quinazolin-4-yl)-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): 0 Molecular Weight (mw) 438.6
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C28H30N4O
IUPAC Name
N-benzyl-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
Canonical SMILES
C1CCN(CC1)C2=NC3=CC=CC=C3C(N2C4=CC=CC=C4)CC(=O)NCC5=CC=CC=C5
InChI
InChI=1S/C28H30N4O/c33-27(29-21-22-12-4-1-5-13-22)20-26-24-16-8-9-17-25(24)30-28(31-18-10-3-11-19-31)32(26)23-14-6-2-7-15-23/h1-2,4-9,12-17,26H,3,10-11,18-21H2,(H,29,33)
InChIKey
IROXHJVGJHVBSD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9980573
ChEBI ID
CHEMBL114695
TTD ID
D02DUO
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]
Voltage-gated calcium channel alpha Cav3.2 (CACNA1H) TTZPWGN CAC1H_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.
2 3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.