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
Logarithm of the Partition Coefficient (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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and in vivo evaluation of bicyclic gababutins. Bioorg Med Chem Lett. 2010 Jan 15;20(2):461-4.
2 Pfizer. Product Development Pipeline. March 31 2009.