Details of the Drug

General Information of Drug (ID: DMVA6LH)

Drug Name

KYS-05041

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

607.8

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C35H37N5O3S
IUPAC Name: N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CNC(=O)CC3C4=CC=CC=C4N=C(N3C5=CC=CC=C5)N6CCCCC6
InChI: InChI=1S/C35H37N5O3S/c1-26-14-20-30(21-15-26)44(42,43)38-28-18-16-27(17-19-28)25-36-34(41)24-33-31-12-6-7-13-32(31)37-35(39-22-8-3-9-23-39)40(33)29-10-4-2-5-11-29/h2,4-7,10-21,33,38H,3,8-9,22-25H2,1H3,(H,36,41)
InChIKey: TWRWYNXGPAASHN-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	3D pharmacophore based virtual screening of T-type calcium channel blockers. Bioorg Med Chem. 2007 Jan 15;15(2):1091-105.
2	3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.