ID: ALA3220031
Max Phase: Preclinical
Molecular Formula: C12H15Cl2NO4
Molecular Weight: 308.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@H](CNc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H15Cl2NO4/c13-7-2-1-6(3-8(7)14)15-4-9-11(17)12(18)10(5-16)19-9/h1-3,9-12,15-18H,4-5H2/t9-,10-,11-,12-/m1/s1
Standard InChI Key: CNSOZTCZYCNRHJ-DDHJBXDOSA-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: 308.16 | Molecular Weight (Monoisotopic): 307.0378 | AlogP: 0.89 | #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: 3.45 | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: 0.09 |
| 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] |
Source(1):
