Details of the Drug

General Information of Drug (ID: DM1JU8F)

Drug Name

KYS-05040

Synonyms

KYS-05040; CHEMBL115159; SCHEMBL14417350; BDBM50148177; N-(4-Amino-benzyl)-2-(3-phenyl-2-piperidin-1-yl-3,4-dihydro-quinazolin-4-yl)-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): 0

Molecular Weight (mw)

453.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C28H31N5O
IUPAC Name: N-[(4-aminophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
Canonical SMILES: C1CCN(CC1)C2=NC3=CC=CC=C3C(N2C4=CC=CC=C4)CC(=O)NCC5=CC=C(C=C5)N
InChI: InChI=1S/C28H31N5O/c29-22-15-13-21(14-16-22)20-30-27(34)19-26-24-11-5-6-12-25(24)31-28(32-17-7-2-8-18-32)33(26)23-9-3-1-4-10-23/h1,3-6,9-16,26H,2,7-8,17-20,29H2,(H,30,34)
InChIKey: NEMYASVJMUEWED-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	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.