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

ID: ALA3752633

Chembl Id: CHEMBL3752633

PubChem CID: 127037448

Max Phase: Preclinical

Molecular Formula: C18H16KNO3

Molecular Weight: 295.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])[C@H](Cc1ccc(O)cc1)/N=C/C=C/c1ccccc1.[K+]

Standard InChI:  InChI=1S/C18H17NO3.K/c20-16-10-8-15(9-11-16)13-17(18(21)22)19-12-4-7-14-5-2-1-3-6-14;/h1-12,17,20H,13H2,(H,21,22);/q;+1/p-1/b7-4+,19-12+;/t17-;/m0./s1

Standard InChI Key:  JGAUOSBZAMVKEC-DHDHIDINSA-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: 295.34

Molecular Weight (Monoisotopic): 295.1208

AlogP: 3.17

#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: 3.33

CX Basic pKa: 4.45

CX LogP: 2.91

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.53

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