Details of the Drug

General Information of Drug (ID: DM92RHP)

Drug Name
KYS-05090
Synonyms
KYS-05090; CHEMBL394956; CHEMBL1269457; SCHEMBL10019253; BDBM50222222; N-benzyl-2-(3-(biphenyl-4-yl)-2-((5-(dimethylamino)pentyl)(methyl)amino)-3,4-dihydroquinazolin-4-yl)acetamide; N-Benzyl-3-(4-biphenylyl)-2-[5-(dimethylamino)pentyl(methyl)amino]-3,4-dihydroquinazoline-4-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): 3 Molecular Weight (mw) 573.8
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C37H43N5O
IUPAC Name
N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide
Canonical SMILES
CN(C)CCCCCN(C)C1=NC2=CC=CC=C2C(N1C3=CC=C(C=C3)C4=CC=CC=C4)CC(=O)NCC5=CC=CC=C5
InChI
InChI=1S/C37H43N5O/c1-40(2)25-13-6-14-26-41(3)37-39-34-20-12-11-19-33(34)35(27-36(43)38-28-29-15-7-4-8-16-29)42(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,38,43)
InChIKey
QVXCZTNUVKNCGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23661603
ChEBI ID
CHEMBL394956
TTD ID
D0X7VM
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 Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [2]
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 T-type Ca2+ channel blockers suppress the growth of human cancer cells. Bioorg Med Chem Lett. 2008 Jul 15;18(14):3899-901.
2 Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.