3-(4-Nitro-2-phenethoxyphenyl)pyridine

ID: ALA3421766

Chembl Id: CHEMBL3421766

PubChem CID: 118735167

Max Phase: Preclinical

Molecular Formula: C19H16N2O3

Molecular Weight: 320.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1

Standard InChI:  InChI=1S/C19H16N2O3/c22-21(23)17-8-9-18(16-7-4-11-20-14-16)19(13-17)24-12-10-15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2

Standard InChI Key:  JADGDGGIQZJLDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3421766

   ---

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: 320.35

Molecular Weight (Monoisotopic): 320.1161

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 65.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.03

References

1. Hu Q, Kunde J, Hanke N, Hartmann RW..  (2015)  Identification of 4-(4-nitro-2-phenethoxyphenyl)pyridine as a promising new lead for discovering inhibitors of both human and rat 11β-Hydroxylase.,  96  [PMID:25874338] [10.1016/j.ejmech.2015.04.013]

Source

Source(1):

• Scientific Literature