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ID: ALA2314589
Max Phase: Preclinical
Molecular Formula: C17H14O4
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(C(O)c2ccccc2)C(O)=C1c1ccccc1
Standard InChI: InChI=1S/C17H14O4/c18-14(12-9-5-2-6-10-12)16-15(19)13(17(20)21-16)11-7-3-1-4-8-11/h1-10,14,16,18-19H
Standard InChI Key: PWQJRZHJZLRVSD-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Stenotrophomonas maltophilia 1743 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 282.30 | Molecular Weight (Monoisotopic): 282.0892 | AlogP: 2.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.38 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: 0.65 |
References
| 1. Xu HW, Xu C, Fan ZQ, Zhao LJ, Liu HM.. (2013) A facile synthesis, antibacterial activity of pulvinone and its derivatives., 23 (3): [PMID:23265890] [10.1016/j.bmcl.2012.11.090] |
Source
Source(1):