Details of the Drug

General Information of Drug (ID: DM1JU8F)

Drug Name
KYS-05040
Synonyms KYS-05040; CHEMBL115159; SCHEMBL14417350; BDBM50148177; N-(4-Amino-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) 453.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H31N5O
IUPAC Name
N-[(4-aminophenyl)methyl]-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=C(C=C5)N
InChI
InChI=1S/C28H31N5O/c29-22-15-13-21(14-16-22)20-30-27(34)19-26-24-11-5-6-12-25(24)31-28(32-17-7-2-8-18-32)33(26)23-9-3-1-4-10-23/h1,3-6,9-16,26H,2,7-8,17-20,29H2,(H,30,34)
InChIKey
NEMYASVJMUEWED-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44342044
ChEBI ID
CHEMBL115159
TTD ID
D0S5QB
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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.