Details of the Drug

General Information of Drug (ID: DM2NTBL)

Drug Name

PF-05241328

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

436.9

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H21ClN4O4S
IUPAC Name: 1-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-3-methyl-N-methylsulfonylindazole-5-carboxamide
Canonical SMILES: CC1=NN(C2=C1C=C(C=C2)C(=O)NS(=O)(=O)C)C3=CC(=C(N=C3)OCC(C)C)Cl
InChI: InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
InChIKey: RVTSXVZXEGFIPW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.7 (SCN9A)	TT4G2JS	SCN9A_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated sodium channel alpha Nav1.7 (SCN9A)	DTT	SCN9A	1.42E-03	-0.12	-0.36

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01165736) To Calculate the Pharmacokinetics (Concentration of Compound in and Rate of Excretion From the Blood) Following a Very Low Dose of Compound Which Will Not Have Any Pharmacological Activity. U.S. National Institutes of Health.
2	Recent progress in sodium channel modulators for pain. Bioorg Med Chem Lett. 2014 Aug 15;24(16):3690-9.