potassium (S)-2-(((E)-3-(4-chlorophenyl)allylidene)amino)-3-phenylpropanoate

ID: ALA3754488

Chembl Id: CHEMBL3754488

PubChem CID: 127037388

Max Phase: Preclinical

Molecular Formula: C18H15ClKNO2

Molecular Weight: 313.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])[C@H](Cc1ccccc1)/N=C/C=C/c1ccc(Cl)cc1.[K+]

Standard InChI:  InChI=1S/C18H16ClNO2.K/c19-16-10-8-14(9-11-16)7-4-12-20-17(18(21)22)13-15-5-2-1-3-6-15;/h1-12,17H,13H2,(H,21,22);/q;+1/p-1/b7-4+,20-12+;/t17-;/m0./s1

Standard InChI Key:  PDKWYWUEKLAUQC-CGIVAXKFSA-M

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: 313.78

Molecular Weight (Monoisotopic): 313.0870

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 49.66

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa: 3.25

CX LogP: 4.03

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: 0.02

References

1. Wang H, Yuan H, Li S, Li Z, Jiang M..  (2016)  Synthesis, antimicrobial activity of Schiff base compounds of cinnamaldehyde and amino acids.,  26  (3): [PMID:26774583] [10.1016/j.bmcl.2015.12.089]

Source

Source(1):

• Scientific Literature