Details of the Drug

General Information of Drug (ID: DMPW28M)

Drug Name

PD-200390

Synonyms

AC1L4NQF; SCHEMBL9494809; YPPRSIHNTQEZCJ-UHFFFAOYSA-N; 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)propanamide; 3-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-N-[2-(2-pyridyl)ethyl]-N-methylpropanamide; 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

Indication

Disease Entry	ICD 11	Status	REF
Insomnia	7A00-7A0Z	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

428.6

Topological Polar Surface Area (xlogp)

5.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C25H36N2O2S
IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SCCC(=O)N(C)CCC2=CC=CC=N2
InChI: InChI=1S/C25H36N2O2S/c1-24(2,3)20-16-19(17-21(23(20)29)25(4,5)6)30-15-12-22(28)27(7)14-11-18-10-8-9-13-26-18/h8-10,13,16-17,29H,11-12,14-15H2,1-7H3
InChIKey: YPPRSIHNTQEZCJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 188931
TTD ID: D07CMN

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	Modulator	[2]

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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	Pfizer. Product Development Pipeline. March 31 2009.
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4	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.
5	Prophylactic and therapeutic functions of T-type calcium blockers against noise-induced hearing loss. Hear Res. 2007 Apr;226(1-2):52-60.
6	Block of cloned human T-type calcium channels by succinimide antiepileptic drugs. Mol Pharmacol. 2001 Nov;60(5):1121-32.
7	Differential inhibition of T-type calcium channels by neuroleptics. J Neurosci. 2002 Jan 15;22(2):396-403.
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	Discovery of potent T-type calcium channel blocker. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5740-3.
10	Synthesis and biological evaluation of novel T-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Jan 15;17(2):471-5.