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

ID: ALA3421785

Chembl Id: CHEMBL3421785

PubChem CID: 118735186

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Cc2cccnc2)c(OCCc2ccccc2)c1

Standard InChI:  InChI=1S/C20H18N2O3/c23-22(24)19-9-8-18(13-17-7-4-11-21-15-17)20(14-19)25-12-10-16-5-2-1-3-6-16/h1-9,11,14-15H,10,12-13H2

Standard InChI Key:  BFRUEBOGSICGKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3421785

   ---

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: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 4.20

#Rotatable Bonds: 7

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: 5.39

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -0.94

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