ID: ALA3098872
Chembl Id: CHEMBL3098872
PubChem CID: 76313745
Max Phase: Preclinical
Molecular Formula: C15H16ClO4P
Molecular Weight: 326.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@](O)(CCl)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C15H16ClO4P/c1-15(17,12-16)21(18,19-13-8-4-2-5-9-13)20-14-10-6-3-7-11-14/h2-11,17H,12H2,1H3/t15-/m1/s1
Standard InChI Key: FFHWNACRVDRZGX-OAHLLOKOSA-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: 326.72 | Molecular Weight (Monoisotopic): 326.0475 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.61 | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 0.02 |
| 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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