Details of the Drug

General Information of Drug (ID: DMPRYU1)

Drug Name

PF-04457845

Synonyms

PF-04457845; 1020315-31-4; UNII-H4C81M8YYW; H4C81M8YYW; CHEMBL1651534; PF 04457845; PF04457845; C23H20F3N5O2; N-pyridazin-3-yl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzylidene)piperidine-1-carboxamide; N-Pyridazin-3-yl-4-((3-(5-(trifluoromethyl)pyridin-2-yl)oxyphenyl)methylidene)piperidine-1-carboxamide; 1-Piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-;1-Piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-

Indication

Disease Entry	ICD 11	Status	REF
Liver disease	DB90-BD99	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

455.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H20F3N5O2
IUPAC Name: N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide
Canonical SMILES: C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4
InChI: InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24771824
CAS Number: 1020315-31-4
UNII: H4C81M8YYW
DrugBank ID: DB12012
TTD ID: D0JT5I

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Liver disease

ICD Disease Classification

DB90-BD99

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6694).
2	Discovery of PF-04457845: A Highly Potent, Orally Bioavailable, and Selective Urea FAAH Inhibitor. ACS Med Chem Lett. 2011 Feb 10;2(2):91-96.