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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

531.7

Topological Polar Surface Area (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

PubChem CID: 135401968
TTD ID: D0K5RX

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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2	Acute renal failure. Clin Evid (Online). 2008 Sep 3;2008. pii: 2001.
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4	Effects of a T-type calcium channel blocker, ABT-639, on spontaneous activity in C-nociceptors in patients with painful diabetic neuropathy: a randomized controlled trial. Pain. 2015 Nov;156(11):2175-83.
5	Mibefradil block of cloned T-type calcium channels. J Pharmacol Exp Ther. 2000 Oct;295(1):302-8.
6	Short-acting T-type calcium channel antagonists significantly modify sleep architecture in rodents. ACS Med Chem Lett. 2010 Aug 24;1(9):504-9.
7	Discovery of (2S)-1-(4-amino-2,3,5- trimethylphenoxy)-3-[4-[4-(4- fluorobenzyl)phenyl]-1-piperazinyl]-2-propanol dimethanesulfonate (SUN N8075): a ... J Med Chem. 2000 Sep 7;43(18):3372-6.
8	The Discovery and Characterization of ML218: A Novel, Centrally Active T-Type Calcium Channel Inhibitor with Robust Effects in STN Neurons and in a Rodent Model of Parkinson's Disease. ACS Chem Neurosci. 2011 Dec 21;2(12):730-742.
9	3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.
10	Mechanism of tissue-selective drug action in the cardiovascular system. Mol Interv. 2005 Apr;5(2):84-93.
11	Maladaptive homeostatic plasticity in a rodent model of central pain syndrome: thalamic hyperexcitability after spinothalamic tract lesions. J Neurosci. 2008 Nov 12;28(46):11959-69.
12	Prophylactic and therapeutic functions of T-type calcium blockers against noise-induced hearing loss. Hear Res. 2007 Apr;226(1-2):52-60.
13	Block of cloned human T-type calcium channels by succinimide antiepileptic drugs. Mol Pharmacol. 2001 Nov;60(5):1121-32.
14	Differential inhibition of T-type calcium channels by neuroleptics. J Neurosci. 2002 Jan 15;22(2):396-403.
15	Pfizer. Product Development Pipeline. March 31 2009.
16	Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.