ID: ALA4226744

Max Phase: Preclinical

Molecular Formula: C21H16ClNO3

Molecular Weight: 365.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(/C=N/c2ccccc2C(=O)c2ccc(Cl)cc2)c1O

Standard InChI:  InChI=1S/C21H16ClNO3/c1-26-19-8-4-5-15(21(19)25)13-23-18-7-3-2-6-17(18)20(24)14-9-11-16(22)12-10-14/h2-13,25H,1H3/b23-13+

Standard InChI Key:  OYIPRRSSLWBTRZ-YDZHTSKRSA-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: 365.82

Molecular Weight (Monoisotopic): 365.0819

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.94

CX Basic pKa: 0.16

CX LogP: 5.45

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.84

References

1. Cai S, Zhu G, Cen X, Bi J, Zhang J, Tang X, Chen K, Cheng K..  (2018)  Synthesis, structure-activity relationships and preliminary mechanism study of N-benzylideneaniline derivatives as potential TLR2 inhibitors.,  26  (8): [PMID:29534935] [10.1016/j.bmc.2018.03.001]

Source

Source(1):

• Scientific Literature