ID: ALA3793584
Chembl Id: CHEMBL3793584
PubChem CID: 127031229
Max Phase: Preclinical
Molecular Formula: C15H13Cl2NO4
Molecular Weight: 342.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(Cl)cc(Cl)cc1CNc1ccc(C(=O)O)c(O)c1
Standard InChI: InChI=1S/C15H13Cl2NO4/c1-22-14-8(4-9(16)5-12(14)17)7-18-10-2-3-11(15(20)21)13(19)6-10/h2-6,18-19H,7H2,1H3,(H,20,21)
Standard InChI Key: QVDNVCROWSVALU-UHFFFAOYSA-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: 342.18 | Molecular Weight (Monoisotopic): 341.0222 | AlogP: 4.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.79 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.54 | CX Basic pKa: 1.89 | CX LogP: 4.00 | CX LogD: 0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.88 |
| 1. Chen D, Zhao T, Ni K, Dai P, Yang L, Xu Y, Li F.. (2016) Metabolic investigation on ZL006 for the discovery of a potent prodrug for the treatment of cerebral ischemia., 26 (9): [PMID:27025341] [10.1016/j.bmcl.2016.03.074] |
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