Details of the Drug

General Information of Drug (ID: DM57BXZ)

Drug Name
KYS-05080
Synonyms KYS-05080; CHEMBL248088; SCHEMBL10019252; BDBM50197240; N-benzyl-2-{3-biphenyl-4-yl-2-[methyl-(5-pyrrolidin-1-yl-pentyl)-amino]-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): 3 Molecular Weight (mw) 599.8
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C39H45N5O
IUPAC Name
N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide
Canonical SMILES
CN(CCCCCN1CCCC1)C2=NC3=CC=CC=C3C(N2C4=CC=C(C=C4)C5=CC=CC=C5)CC(=O)NCC6=CC=CC=C6
InChI
InChI=1S/C39H45N5O/c1-42(25-11-4-12-26-43-27-13-14-28-43)39-41-36-20-10-9-19-35(36)37(29-38(45)40-30-31-15-5-2-6-16-31)44(39)34-23-21-33(22-24-34)32-17-7-3-8-18-32/h2-3,5-10,15-24,37H,4,11-14,25-30H2,1H3,(H,40,45)
InChIKey
SXLKSZQOUGOJGV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16048644
ChEBI ID
CHEMBL248088
TTD ID
D06UAX
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 T-type Ca2+ channel blockers suppress the growth of human cancer cells. Bioorg Med Chem Lett. 2008 Jul 15;18(14):3899-901.
2 Synthesis and biological evaluation of novel T-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Jan 15;17(2):471-5.