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]
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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
TTD ID: D06UAX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.