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

ID: ALA3752572

Chembl Id: CHEMBL3752572

PubChem CID: 127036178

Max Phase: Preclinical

Molecular Formula: C13H10ClK2NO4

Molecular Weight: 281.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H12ClNO4.2K/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17;;/h1-7,11H,8H2,(H,16,17)(H,18,19);;/q;2*+1/p-2/b2-1+,15-7+;;/t11-;;/m0../s1

Standard InChI Key:  GLKIMWLGUQMEPO-WEPLBVCLSA-L

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: 281.69

Molecular Weight (Monoisotopic): 281.0455

AlogP: 2.35

#Rotatable Bonds: 6

Polar Surface Area: 86.96

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.79

CX Basic pKa: 2.74

CX LogP: 1.79

CX LogD: -3.19

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.31

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