potassium (S)-4-methyl-2-(((E)-3-phenylallylidene)amino)pentanoate

ID: ALA3754126

Chembl Id: CHEMBL3754126

PubChem CID: 127037155

Max Phase: Preclinical

Molecular Formula: C15H18KNO2

Molecular Weight: 245.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H19NO2.K/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13;/h3-10,12,14H,11H2,1-2H3,(H,17,18);/q;+1/p-1/b9-6+,16-10+;/t14-;/m0./s1

Standard InChI Key:  LGOLAVWECGTXAH-RTBPGXBSSA-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: 245.32

Molecular Weight (Monoisotopic): 245.1416

AlogP: 3.27

#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: 2.41

CX Basic pKa: 6.29

CX LogP: 1.63

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: 0.51

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