1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylaminocarbonyl)oxime

ID: ALA1210154

Chembl Id: CHEMBL1210154

PubChem CID: 44469677

Max Phase: Preclinical

Molecular Formula: C19H16N2O2S

Molecular Weight: 336.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1

Standard InChI:  InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)/b21-14+

Standard InChI Key:  CQUWKHKELQQYRI-KGENOOAVSA-N

Alternative Forms

1. Parent:

   

   ALA1210154

   1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylaminocarbonyl)oxime

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.42

Molecular Weight (Monoisotopic): 336.0932

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: 1.72

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -1.66

References

1. Gattinoni S, Simone CD, Dallavalle S, Fezza F, Nannei R, Battista N, Minetti P, Quattrociocchi G, Caprioli A, Borsini F, Cabri W, Penco S, Merlini L, Maccarrone M..  (2010)  A new group of oxime carbamates as reversible inhibitors of fatty acid amide hydrolase.,  20  (15): [PMID:20591666] [10.1016/j.bmcl.2010.06.050]

Source

Source(1):

• Scientific Literature