potassium (S)-3-methyl-2-(((E)-3-phenylallylidene)amino)butanoate

ID: ALA3752428

Chembl Id: CHEMBL3752428

PubChem CID: 127037628

Max Phase: Preclinical

Molecular Formula: C14H16KNO2

Molecular Weight: 231.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H17NO2.K/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-11,13H,1-2H3,(H,16,17);/q;+1/p-1/b9-6+,15-10+;/t13-;/m0./s1

Standard InChI Key:  FHOZKYNTICYREE-XMYDQJSKSA-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: 231.29

Molecular Weight (Monoisotopic): 231.1259

AlogP: 2.88

#Rotatable Bonds: 5

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: 3.72

CX Basic pKa: 4.81

CX LogP: 2.40

CX LogD: 0.17

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 0.28

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