ID: ALA3754207
Chembl Id: CHEMBL3754207
PubChem CID: 127035155
Max Phase: Preclinical
Molecular Formula: C12H11ClKNO2
Molecular Weight: 237.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+]
Standard InChI: InChI=1S/C12H12ClNO2.K/c1-9(12(15)16)14-8-2-3-10-4-6-11(13)7-5-10;/h2-9H,1H3,(H,15,16);/q;+1/p-1/b3-2+,14-8+;
Standard InChI Key: XLQBFFJLAJTLNC-SLYWYDMJSA-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: 237.69 | Molecular Weight (Monoisotopic): 237.0557 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| 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: 4.21 | CX Basic pKa: 3.21 | CX LogP: 2.32 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.14 |
| 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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