ID: ALA3220030
Max Phase: Preclinical
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@H](CNc2ccc3ccccc3c2)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H19NO4/c18-9-14-16(20)15(19)13(21-14)8-17-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-20H,8-9H2/t13-,14-,15-,16-/m1/s1
Standard InChI Key: HIPGJIDCVYJWPU-KLHDSHLOSA-N
| 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: 289.33 | Molecular Weight (Monoisotopic): 289.1314 | AlogP: 0.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 3.87 | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.44 |
| 1. Lavorato SN, Andrade SF, Silva THA, Alves RJ, Oliveira RB. (2012) Phosphofructokinase: structural and functional aspects and design of selective inhibitors, 3 (10): [10.1039/C2MD20122D] |
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