ID: ALA3098874
Chembl Id: CHEMBL3098874
PubChem CID: 76317258
Max Phase: Preclinical
Molecular Formula: C20H18ClO4P
Molecular Weight: 388.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(Oc1ccccc1)(Oc1ccccc1)[C@](O)(CCl)c1ccccc1
Standard InChI: InChI=1S/C20H18ClO4P/c21-16-20(22,17-10-4-1-5-11-17)26(23,24-18-12-6-2-7-13-18)25-19-14-8-3-9-15-19/h1-15,22H,16H2/t20-/m1/s1
Standard InChI Key: DEZGVOPVZSAOBF-HXUWFJFHSA-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: 388.79 | Molecular Weight (Monoisotopic): 388.0631 | AlogP: 5.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.79 | CX Basic pKa: ┄ | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.04 |
| 1. Faísca Phillips AM, Barros MT, Pacheco M, Dias R.. (2014) Synthesis and biological evaluation of α-hydroxyalkylphosphonates as new antimicrobial agents., 24 (1): [PMID:24360606] [10.1016/j.bmcl.2013.12.002] |
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