potassium (S)-2-(((E)-3-phenylallylidene)amino)succinate

ID: ALA3753987

Chembl Id: CHEMBL3753987

PubChem CID: 127037048

Max Phase: Preclinical

Molecular Formula: C13H11K2NO4

Molecular Weight: 247.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H13NO4.2K/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10;;/h1-8,11H,9H2,(H,15,16)(H,17,18);;/q;2*+1/p-2/b7-4+,14-8+;;/t11-;;/m0../s1

Standard InChI Key:  UBYBXNYJJDECKJ-MHNRXQEKSA-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: 247.25

Molecular Weight (Monoisotopic): 247.0845

AlogP: 1.70

#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: 3.16

CX Basic pKa: 4.18

CX LogP: 0.96

CX LogD: -3.58

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 0.62

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