Details of the Drug

General Information of Drug (ID: DMW704S)

Drug Name
KKHT-10618
Synonyms
KKHT-10618; CHEMBL225601; SCHEMBL8230918; BKSKSEWIBBBRSQ-UHFFFAOYSA-N; BDBM50196465; 3-(4-chlorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide; 3-(4-Chloro-benzyl)-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid (2-piperidine-1-yl-ethyl)-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) 440.9
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H25ClN4O3
IUPAC Name
3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide
Canonical SMILES
C1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=O)N3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H25ClN4O3/c24-18-7-4-16(5-8-18)15-28-22(30)19-9-6-17(14-20(19)26-23(28)31)21(29)25-10-13-27-11-2-1-3-12-27/h4-9,14H,1-3,10-13,15H2,(H,25,29)(H,26,31)
InChIKey
BKSKSEWIBBBRSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25196743
ChEBI ID
CHEMBL225601
TTD ID
D0Z4JL
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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.