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

ID: ALA3753799

Chembl Id: CHEMBL3753799

PubChem CID: 127037049

Max Phase: Preclinical

Molecular Formula: C14H13K2NO5

Molecular Weight: 277.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H15NO5.2K/c1-20-11-6-4-10(5-7-11)3-2-8-15-12(14(18)19)9-13(16)17;;/h2-8,12H,9H2,1H3,(H,16,17)(H,18,19);;/q;2*+1/p-2/b3-2+,15-8+;;/t12-;;/m0../s1

Standard InChI Key:  LIWALRCGPWEHSJ-QKHCCJKTSA-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: 277.28

Molecular Weight (Monoisotopic): 277.0950

AlogP: 1.71

#Rotatable Bonds: 7

Polar Surface Area: 96.19

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.97

CX Basic pKa: 3.99

CX LogP: 0.77

CX LogD: -3.92

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: 0.56

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