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

ID: ALA3753588

Chembl Id: CHEMBL3753588

PubChem CID: 127036372

Max Phase: Preclinical

Molecular Formula: C19H18KNO4

Molecular Weight: 325.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1.[K+]

Standard InChI:  InChI=1S/C19H19NO4.K/c1-24-17-10-6-14(7-11-17)3-2-12-20-18(19(22)23)13-15-4-8-16(21)9-5-15;/h2-12,18,21H,13H2,1H3,(H,22,23);/q;+1/p-1/b3-2+,20-12+;/t18-;/m0./s1

Standard InChI Key:  HRFKLJSMPSKVHX-OXPRCNRJSA-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: 325.36

Molecular Weight (Monoisotopic): 325.1314

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 79.12

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.17

CX Basic pKa: 4.28

CX LogP: 2.74

CX LogD: 0.19

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: 0.48

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