Details of the Drug

General Information of Drug (ID: DMVA6LH)

Drug Name
KYS-05041
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 607.8
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C35H37N5O3S
IUPAC Name
N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CNC(=O)CC3C4=CC=CC=C4N=C(N3C5=CC=CC=C5)N6CCCCC6
InChI
InChI=1S/C35H37N5O3S/c1-26-14-20-30(21-15-26)44(42,43)38-28-18-16-27(17-19-28)25-36-34(41)24-33-31-12-6-7-13-32(31)37-35(39-22-8-3-9-23-39)40(33)29-10-4-2-5-11-29/h2,4-7,10-21,33,38H,3,8-9,22-25H2,1H3,(H,36,41)
InChIKey
TWRWYNXGPAASHN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10031616
ChEBI ID
CHEMBL112601
TTD ID
D0N5RQ
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 3D pharmacophore based virtual screening of T-type calcium channel blockers. Bioorg Med Chem. 2007 Jan 15;15(2):1091-105.
2 3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.