Details of the Drug

General Information of Drug (ID: DM57BXZ)

Drug Name
KYS-05080
Synonyms KYS-05080; CHEMBL248088; SCHEMBL10019252; BDBM50197240; N-benzyl-2-{3-biphenyl-4-yl-2-[methyl-(5-pyrrolidin-1-yl-pentyl)-amino]-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): 3 Molecular Weight (mw) 599.8
Topological Polar Surface Area (xlogp) 6.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C39H45N5O
IUPAC Name
N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide
Canonical SMILES
CN(CCCCCN1CCCC1)C2=NC3=CC=CC=C3C(N2C4=CC=C(C=C4)C5=CC=CC=C5)CC(=O)NCC6=CC=CC=C6
InChI
InChI=1S/C39H45N5O/c1-42(25-11-4-12-26-43-27-13-14-28-43)39-41-36-20-10-9-19-35(36)37(29-38(45)40-30-31-15-5-2-6-16-31)44(39)34-23-21-33(22-24-34)32-17-7-3-8-18-32/h2-3,5-10,15-24,37H,4,11-14,25-30H2,1H3,(H,40,45)
InChIKey
SXLKSZQOUGOJGV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16048644
TTD ID
D06UAX

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]
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 Synthesis and biological evaluation of novel T-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Jan 15;17(2):471-5.
3 Acute renal failure. Clin Evid (Online). 2008 Sep 3;2008. pii: 2001.
4 Positive allosteric interaction of structurally diverse T-type calcium channel antagonists. Cell Biochem Biophys. 2009;55(2):81-93.
5 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.
6 Mibefradil block of cloned T-type calcium channels. J Pharmacol Exp Ther. 2000 Oct;295(1):302-8.
7 Short-acting T-type calcium channel antagonists significantly modify sleep architecture in rodents. ACS Med Chem Lett. 2010 Aug 24;1(9):504-9.
8 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.
9 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.
10 3,4-Dihydroquinazoline derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3379-84.
11 Morpholin-2-one derivatives as novel selective T-type Ca2+ channel blockers. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5244-8.
12 Mechanism of tissue-selective drug action in the cardiovascular system. Mol Interv. 2005 Apr;5(2):84-93.
13 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.
14 Prophylactic and therapeutic functions of T-type calcium blockers against noise-induced hearing loss. Hear Res. 2007 Apr;226(1-2):52-60.
15 Block of cloned human T-type calcium channels by succinimide antiepileptic drugs. Mol Pharmacol. 2001 Nov;60(5):1121-32.
16 Differential inhibition of T-type calcium channels by neuroleptics. J Neurosci. 2002 Jan 15;22(2):396-403.
17 Pfizer. Product Development Pipeline. March 31 2009.
18 Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.