ID: ALA3753346
Chembl Id: CHEMBL3753346
PubChem CID: 127036238
Max Phase: Preclinical
Molecular Formula: C15H18KNO3
Molecular Weight: 261.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C=N/[C@H](C(=O)[O-])C(C)C)cc1.[K+]
Standard InChI: InChI=1S/C15H19NO3.K/c1-11(2)14(15(17)18)16-10-4-5-12-6-8-13(19-3)9-7-12;/h4-11,14H,1-3H3,(H,17,18);/q;+1/p-1/b5-4+,16-10+;/t14-;/m0./s1
Standard InChI Key: VENAQSHQCQSKNO-OUGLKCAYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 261.32 | Molecular Weight (Monoisotopic): 261.1365 | AlogP: 2.89 | #Rotatable Bonds: 6 |
| 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: 3.49 | CX Basic pKa: 4.56 | CX LogP: 2.31 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: 0.24 |
| 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(1):
