ID: ALA3098873
Chembl Id: CHEMBL3098873
PubChem CID: 72948066
Max Phase: Preclinical
Molecular Formula: C17H18ClO4P
Molecular Weight: 352.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(Oc1ccccc1)(Oc1ccccc1)[C@@]1(O)CCC[C@@H]1Cl
Standard InChI: InChI=1S/C17H18ClO4P/c18-16-12-7-13-17(16,19)23(20,21-14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11,16,19H,7,12-13H2/t16-,17-/m0/s1
Standard InChI Key: RJRKKRSCWGCEOI-IRXDYDNUSA-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: 352.75 | Molecular Weight (Monoisotopic): 352.0631 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| 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: 11.29 | CX Basic pKa: ┄ | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 0.39 |
| 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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