ID: ALA2251560

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O3

Molecular Weight: 302.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl

Standard InChI:  InChI=1S/C15H11ClN2O3/c16-13-6-1-2-7-14(13)17-15(19)9-8-11-4-3-5-12(10-11)18(20)21/h1-10H,(H,17,19)/b9-8+

Standard InChI Key:  ASWCHXLMADGNSY-CMDGGOBGSA-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: 302.72

Molecular Weight (Monoisotopic): 302.0458

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 72.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.99

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -1.61

References

1. Vishnoi S, Agrawal V, Kasana VK..  (2009)  Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides.,  57  (8): [PMID:19368353] [10.1021/jf8034385]

2. De Petrocellis L, Ortar G, Schiano Moriello A, Serum EM, Rusterholz DB..  (2015)  Structure-activity relationships of the prototypical TRPM8 agonist icilin.,  25  (11): [PMID:25935641] [10.1016/j.bmcl.2015.04.032]

Source

Source(1):

• Scientific Literature