potassium (S)-3-phenyl-2-(((E)-3-phenylallylidene)amino)propanoate

ID: ALA3753646

Chembl Id: CHEMBL3753646

PubChem CID: 127036374

Max Phase: Preclinical

Molecular Formula: C18H16KNO2

Molecular Weight: 279.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])[C@H](Cc1ccccc1)/N=C/C=C/c1ccccc1.[K+]

Standard InChI:  InChI=1S/C18H17NO2.K/c20-18(21)17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15;/h1-13,17H,14H2,(H,20,21);/q;+1/p-1/b12-7+,19-13+;/t17-;/m0./s1

Standard InChI Key:  KFLMVXNGJDDDBY-JYUVMZAVSA-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: 279.34

Molecular Weight (Monoisotopic): 279.1259

AlogP: 3.47

#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: 3.60

CX Basic pKa: 4.71

CX LogP: 3.21

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: 0.34

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