ID: ALA3754337
Chembl Id: CHEMBL3754337
PubChem CID: 127036368
Max Phase: Preclinical
Molecular Formula: C14H15ClKNO2
Molecular Weight: 265.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+]
Standard InChI: InChI=1S/C14H16ClNO2.K/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11;/h3-10,13H,1-2H3,(H,17,18);/q;+1/p-1/b4-3+,16-9+;/t13-;/m0./s1
Standard InChI Key: BXEDLHQMKTTZAR-DGSWRIQLSA-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: 265.74 | Molecular Weight (Monoisotopic): 265.0870 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.66 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.31 | CX Basic pKa: 3.28 | CX LogP: 3.29 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.04 |
| 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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