Details of the Drug

General Information of Drug (ID: DMXR3V4)

Drug Name

KYS-05050

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

531.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C34H37N5O
IUPAC Name: 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]-N-benzylacetamide
Canonical SMILES: C1=CC=C(C=C1)CNC(=O)CC2C3=CC=CC=C3NC(=NCCCCCN)N2C4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C34H37N5O/c35-22-10-3-11-23-36-34-38-31-17-9-8-16-30(31)32(24-33(40)37-25-26-12-4-1-5-13-26)39(34)29-20-18-28(19-21-29)27-14-6-2-7-15-27/h1-2,4-9,12-21,32H,3,10-11,22-25,35H2,(H,36,38)(H,37,40)
InChIKey: PHOBNPDRNIKURV-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	Synthesis and biological evaluation of novel T-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Jan 15;17(2):471-5.