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]
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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
TTD ID: D0X7VM

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]

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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	Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.