SID17409491

ID: ALA3198635

Chembl Id: CHEMBL3198635

Cas Number: 383146-51-8

PubChem CID: 5525181

Max Phase: Preclinical

Molecular Formula: C17H14FNO2

Molecular Weight: 283.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1

Standard InChI:  InChI=1S/C17H14FNO2/c18-14-10-8-13(9-11-14)17(20)21-19-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11H,3,5,7H2/b19-16+

Standard InChI Key:  DLGPJPAZWZLENV-KNTRCKAVSA-N

Alternative Forms

1. Parent:

   

   ALA3198635

   1-{[(4-Fluorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene

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: 283.30

Molecular Weight (Monoisotopic): 283.1009

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 38.66

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.12

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays