Details of the Drug

General Information of Drug (ID: DMM6G4H)

Drug Name

KYS-05042

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

611.7

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C34H34FN5O3S
IUPAC Name: N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]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)NS(=O)(=O)C6=CC=C(C=C6)F
InChI: InChI=1S/C34H34FN5O3S/c35-26-15-19-29(20-16-26)44(42,43)38-27-17-13-25(14-18-27)24-36-33(41)23-32-30-11-5-6-12-31(30)37-34(39-21-7-2-8-22-39)40(32)28-9-3-1-4-10-28/h1,3-6,9-20,32,38H,2,7-8,21-24H2,(H,36,41)
InChIKey: RMQZAKOLGVUVAD-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	[2]

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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.
2	3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.