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

ID: ALA3752649

Chembl Id: CHEMBL3752649

PubChem CID: 127036237

Max Phase: Preclinical

Molecular Formula: C15H17ClKNO2

Molecular Weight: 279.77

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H18ClNO2.K/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12;/h3-9,11,14H,10H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+,17-9+;/t14-;/m0./s1

Standard InChI Key:  CXETUQYVTAZPSC-WQYYDKGTSA-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: 279.77

Molecular Weight (Monoisotopic): 279.1026

AlogP: 3.92

#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: 4.42

CX Basic pKa: 3.39

CX LogP: 3.63

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 0.21

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