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]
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
ChEBI ID
CHEMBL224227
TTD ID
D06EPZ
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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]
Molecular Interaction Atlas (MIA) 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.