ID: ALA3793960
Chembl Id: CHEMBL3793960
PubChem CID: 127053355
Max Phase: Preclinical
Molecular Formula: C16H15Cl2NO4
Molecular Weight: 356.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O
Standard InChI: InChI=1S/C16H15Cl2NO4/c1-2-23-16(22)12-4-3-11(7-14(12)20)19-8-9-5-10(17)6-13(18)15(9)21/h3-7,19-21H,2,8H2,1H3
Standard InChI Key: BOTHKDMSQDQEKD-UHFFFAOYSA-N
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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: 356.20 | Molecular Weight (Monoisotopic): 355.0378 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.15 | CX Basic pKa: 1.95 | CX LogP: 4.78 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.80 |
| 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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