ID: ALA3752000
Chembl Id: CHEMBL3752000
PubChem CID: 101963488
Max Phase: Preclinical
Molecular Formula: C12H12KNO2
Molecular Weight: 203.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(/N=C/C=C/c1ccccc1)C(=O)[O-].[K+]
Standard InChI: InChI=1S/C12H13NO2.K/c1-10(12(14)15)13-9-5-8-11-6-3-2-4-7-11;/h2-10H,1H3,(H,14,15);/q;+1/p-1/b8-5+,13-9+;
Standard InChI Key: ACVGXLNQLPCVOJ-IMULGZAHSA-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: 203.24 | Molecular Weight (Monoisotopic): 203.0946 | AlogP: 2.24 | #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: 2.22 | CX Basic pKa: 6.25 | CX LogP: 0.27 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: 0.21 |
| 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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