Details of the Drug

General Information of Drug (ID: DM3MID9)

Drug Name

KYS-05001

Synonyms

KYS-05001; CHEMBL114695; SCHEMBL14417320; BDBM50148175; N-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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

438.6

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C28H30N4O
IUPAC Name: N-benzyl-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=CC=C5
InChI: InChI=1S/C28H30N4O/c33-27(29-21-22-12-4-1-5-13-22)20-26-24-16-8-9-17-25(24)30-28(31-18-10-3-11-19-31)32(26)23-14-6-2-7-15-23/h1-2,4-9,12-17,26H,3,10-11,18-21H2,(H,29,33)
InChIKey: IROXHJVGJHVBSD-UHFFFAOYSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.
2	3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.