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]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 453.6
Topological Polar Surface Area (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
PubChem CID
44342044
TTD ID
D0S5QB

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]
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.
2 Acute renal failure. Clin Evid (Online). 2008 Sep 3;2008. pii: 2001.
3 Positive allosteric interaction of structurally diverse T-type calcium channel antagonists. Cell Biochem Biophys. 2009;55(2):81-93.
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 Synthesis and biological evaluation of novel T-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Jan 15;17(2):471-5.
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.