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ID: ALA496803
Max Phase: Preclinical
Molecular Formula: C17H17K2O6P
Molecular Weight: 350.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-(3-Phenoxyphenyl)Propyl Phosphonoacetate Dipotassium Salt
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(CP(=O)([O-])[O-])OCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
Standard InChI: InChI=1S/C17H19O6P.2K/c18-17(13-24(19,20)21)22-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15;;/h1-4,6,8-10,12H,5,7,11,13H2,(H2,19,20,21);;/q;2*+1/p-2
Standard InChI Key: ABQFSBDLTVTJLP-UHFFFAOYSA-L
Associated Targets(Human)
Squalene synthetase 333 Activities
MCF7 126967 Activities
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NCI-H460 60772 Activities
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SF-268 49410 Activities
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Associated Targets(non-human)
Dehydrosqualene synthase 89 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| 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 |
Drug Indications
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 350.31 | Molecular Weight (Monoisotopic): 350.0919 | AlogP: 3.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.64 | CX Basic pKa: | CX LogP: 2.36 | CX LogD: -0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -0.14 |
References
| 1. Song Y, Liu CI, Lin FY, No JH, Hensler M, Liu YL, Jeng WY, Low J, Liu GY, Nizet V, Wang AH, Oldfield E.. (2009) Inhibition of staphyloxanthin virulence factor biosynthesis in Staphylococcus aureus: in vitro, in vivo, and crystallographic results., 52 (13): [PMID:19456099] [10.1021/jm9001764] |
Source
Source(1):