ID: ALA3753312
Chembl Id: CHEMBL3753312
PubChem CID: 127036235
Max Phase: Preclinical
Molecular Formula: C13H14KNO3
Molecular Weight: 233.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C=N/C(C)C(=O)[O-])cc1.[K+]
Standard InChI: InChI=1S/C13H15NO3.K/c1-10(13(15)16)14-9-3-4-11-5-7-12(17-2)8-6-11;/h3-10H,1-2H3,(H,15,16);/q;+1/p-1/b4-3+,14-9+;
Standard InChI Key: FDBXAWADLUXKQV-FLBSJPKBSA-M
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 233.27 | Molecular Weight (Monoisotopic): 233.1052 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| 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: 2.01 | CX Basic pKa: 5.94 | CX LogP: 0.18 | CX LogD: -1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.18 |
| 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] |
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