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

ID: ALA3752980

Chembl Id: CHEMBL3752980

PubChem CID: 127036373

Max Phase: Preclinical

Molecular Formula: C18H15ClKNO3

Molecular Weight: 329.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])[C@H](Cc1ccc(O)cc1)/N=C/C=C/c1ccc(Cl)cc1.[K+]

Standard InChI:  InChI=1S/C18H16ClNO3.K/c19-15-7-3-13(4-8-15)2-1-11-20-17(18(22)23)12-14-5-9-16(21)10-6-14;/h1-11,17,21H,12H2,(H,22,23);/q;+1/p-1/b2-1+,20-11+;/t17-;/m0./s1

Standard InChI Key:  BPEWNNWTDXHLRP-SBUNPTCBSA-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: 329.78

Molecular Weight (Monoisotopic): 329.0819

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.07

CX Basic pKa: 3.02

CX LogP: 3.64

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: 0.27

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