Details of the Drug

General Information of Drug (ID: DM61GPQ)

Drug Name

KYS-05064

Synonyms

KYS-05064; CHEMBL217660; SCHEMBL14417343; BDBM50192101; 2-(3-ethyl-2-(piperidin-1-yl)-3,4-dihydroquinazolin-4-yl)-N-(4-(4-methylphenylsulfonamido)benzyl)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): 1

Molecular Weight (mw)

559.7

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C31H37N5O3S
IUPAC Name: 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]acetamide
Canonical SMILES: CCN1C(C2=CC=CC=C2N=C1N3CCCCC3)CC(=O)NCC4=CC=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C31H37N5O3S/c1-3-36-29(27-9-5-6-10-28(27)33-31(36)35-19-7-4-8-20-35)21-30(37)32-22-24-13-15-25(16-14-24)34-40(38,39)26-17-11-23(2)12-18-26/h5-6,9-18,29,34H,3-4,7-8,19-22H2,1-2H3,(H,32,37)
InChIKey: AAULUGZZFCAQJP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11964508
TTD ID: D02DDI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.