3-(3-Iodo-4-phenoxy-phenyl)-2-pyridin-2-yl-acrylonitrile

ID: ALA43417

Chembl Id: CHEMBL43417

PubChem CID: 10070969

Max Phase: Preclinical

Molecular Formula: C20H13IN2O

Molecular Weight: 424.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1

Standard InChI:  InChI=1S/C20H13IN2O/c21-18-13-15(12-16(14-22)19-8-4-5-11-23-19)9-10-20(18)24-17-6-2-1-3-7-17/h1-13H/b16-12+

Standard InChI Key:  BQWIFXVHBXNNOI-FOWTUZBSSA-N

Alternative Forms

1. Parent:

   

   ALA43417

   (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

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: 424.24

Molecular Weight (Monoisotopic): 424.0073

AlogP: 5.54

#Rotatable Bonds: 4

Polar Surface Area: 45.91

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.08

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -1.17

References

1. Wells G, Seaton A, Stevens MF..  (2000)  Structural studies on bioactive compounds. 32. Oxidation of tyrphostin protein tyrosine kinase inhibitors with hypervalent iodine reagents.,  43  (8): [PMID:10780912] [10.1021/jm990947f]

Source

Source(1):

• Scientific Literature