Details of the Drug

General Information of Drug (ID: DMRVOT7)

Drug Name

KYS-05055

Synonyms

KYS-05055; CHEMBL457084; SCHEMBL14417339; BDBM50251383; N-(4-nitrobenzyl)-2-(2-(dimethylamino)-3-phenyl-3,4-dihydroquinazolin-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)

443.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C25H25N5O3
IUPAC Name: 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
Canonical SMILES: CN(C)C1=NC2=CC=CC=C2C(N1C3=CC=CC=C3)CC(=O)NCC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C25H25N5O3/c1-28(2)25-27-22-11-7-6-10-21(22)23(29(25)19-8-4-3-5-9-19)16-24(31)26-17-18-12-14-20(15-13-18)30(32)33/h3-15,23H,16-17H2,1-2H3,(H,26,31)
InChIKey: HCOLRSVHDDZVKO-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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	T-type Ca2+ channel blockers suppress the growth of human cancer cells. Bioorg Med Chem Lett. 2008 Jul 15;18(14):3899-901.