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ID: ALA3397311
Max Phase: Preclinical
Molecular Formula: C19H16O4
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2c(cc(O)cc2-c2cc3ccc(O)cc3o2)O1
Standard InChI: InChI=1S/C19H16O4/c1-19(2)6-5-14-15(8-13(21)10-18(14)23-19)17-7-11-3-4-12(20)9-16(11)22-17/h3-10,20-21H,1-2H3
Standard InChI Key: GDSYWTBPYYYLLE-UHFFFAOYSA-N
Associated Targets(non-human)
Klebsiella pneumoniae 43867 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Rosellinia necatrix 7 Activities
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RAW264.7 28094 Activities
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Molecule Features
| Natural Product: Yes | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 308.33 | Molecular Weight (Monoisotopic): 308.1049 | AlogP: 4.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: 2.15 |
References
| 1. Naik R, Harmalkar DS, Xu X, Jang K, Lee K.. (2015) Bioactive benzofuran derivatives: moracins A-Z in medicinal chemistry., 90 [PMID:25461329] [10.1016/j.ejmech.2014.11.047] |
| 2. Kishore N, Kumar P, Shanker K, Verma AK.. (2019) Human disorders associated with inflammation and the evolving role of natural products to overcome., 179 [PMID:31255927] [10.1016/j.ejmech.2019.06.034] |
Source
Source(1):