ID: ALA2299410

Max Phase: Preclinical

Molecular Formula: C19H16N2O3S

Molecular Weight: 352.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc2nc(/N=C/C=C/c3ccc4c(c3)OCO4)sc2c1

Standard InChI:  InChI=1S/C19H16N2O3S/c1-2-22-14-6-7-15-18(11-14)25-19(21-15)20-9-3-4-13-5-8-16-17(10-13)24-12-23-16/h3-11H,2,12H2,1H3/b4-3+,20-9+

Standard InChI Key:  WNHGBYKSMAWIRR-LHWUAALPSA-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: 352.42

Molecular Weight (Monoisotopic): 352.0882

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 52.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.49

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.11

References

1. Sharma UK, Sood S, Sharma N, Rahi P, Kumar R, Sinha AK, Gulati A.  (2013)  Synthesis and SAR investigation of natural phenylpropene-derived methoxylated cinnamaldehydes and their novel Schiff bases as potent antimicrobial and antioxidant agents,  22  (11): [10.1007/s00044-013-0484-9]

Source

Source(1):

• Scientific Literature