Details of the Drug

General Information of Drug (ID: DMLB4TU)

Drug Name

KKHT-20718

Synonyms

KKHT-20718; CHEMBL224227; YMGCQAHDDYCKLB-UHFFFAOYSA-N; BDBM50196472; 3-(4-chlorobenzyl)-N-(3-(2-methylpiperidin-1-yl)propyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide; 3-(4-Chloro-benzyl)-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid [3-(2-methyl-piperidine-1-yl)-propyl]-amide

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)

469

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C25H29ClN4O3
IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
Canonical SMILES: CC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=O)N3)CC4=CC=C(C=C4)Cl
InChI: InChI=1S/C25H29ClN4O3/c1-17-5-2-3-13-29(17)14-4-12-27-23(31)19-8-11-21-22(15-19)28-25(33)30(24(21)32)16-18-6-9-20(26)10-7-18/h6-11,15,17H,2-5,12-14,16H2,1H3,(H,27,31)(H,28,33)
InChIKey: YMGCQAHDDYCKLB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25196850
TTD ID: D06EPZ

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	Novel T-type calcium channel blockers: dioxoquinazoline carboxamide derivatives. Bioorg Med Chem. 2007 Jan 1;15(1):365-73.