ID: ALA336203

Max Phase: Preclinical

Molecular Formula: C13H7ClN2O3

Molecular Weight: 274.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C13H7ClN2O3/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H

Standard InChI Key:  LIWRJJIPQLEUEK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 274.66

Molecular Weight (Monoisotopic): 274.0145

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 76.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -1.70

References

1. Markley LD, Tong YC, Dulworth JK, Steward DL, Goralski CT, Johnston H, Wood SG, Vinogradoff AP, Bargar TM..  (1986)  Antipicornavirus activity of substituted phenoxybenzenes and phenoxypyridines.,  29  (3): [PMID:3005578] [10.1021/jm00153a020]

2. Pürstinger G, De Palma AM, Zimmerhofer G, Huber S, Ladurner S, Neyts J..  (2008)  Synthesis and anti-CVB 3 evaluation of substituted 5-nitro-2-phenoxybenzonitriles.,  18  (18): [PMID:18710805] [10.1016/j.bmcl.2008.07.099]

Source

Source(1):

• Scientific Literature