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

ID: ALA3753477

Chembl Id: CHEMBL3753477

PubChem CID: 127036236

Max Phase: Preclinical

Molecular Formula: C16H20KNO3

Molecular Weight: 275.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C=N/[C@@H](CC(C)C)C(=O)[O-])cc1.[K+]

Standard InChI:  InChI=1S/C16H21NO3.K/c1-12(2)11-15(16(18)19)17-10-4-5-13-6-8-14(20-3)9-7-13;/h4-10,12,15H,11H2,1-3H3,(H,18,19);/q;+1/p-1/b5-4+,17-10+;/t15-;/m0./s1

Standard InChI Key:  ADJZTPNNUVLVIS-PMIOVTKCSA-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: 275.35

Molecular Weight (Monoisotopic): 275.1521

AlogP: 3.28

#Rotatable Bonds: 7

Polar Surface Area: 58.89

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.57

CX Basic pKa: 4.67

CX LogP: 2.63

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 0.46

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