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

ID: ALA3753917

Chembl Id: CHEMBL3753917

PubChem CID: 127037387

Max Phase: Preclinical

Molecular Formula: C19H18KNO3

Molecular Weight: 309.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C=N/[C@@H](Cc2ccccc2)C(=O)[O-])cc1.[K+]

Standard InChI:  InChI=1S/C19H19NO3.K/c1-23-17-11-9-15(10-12-17)8-5-13-20-18(19(21)22)14-16-6-3-2-4-7-16;/h2-13,18H,14H2,1H3,(H,21,22);/q;+1/p-1/b8-5+,20-13+;/t18-;/m0./s1

Standard InChI Key:  ZZYMGIABPDDJAC-UHCBMESASA-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: 309.37

Molecular Weight (Monoisotopic): 309.1365

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 58.89

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.42

CX Basic pKa: 4.51

CX LogP: 3.10

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: 0.25

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