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ID: ALA463125
Max Phase: Preclinical
Molecular Formula: C19H18O4
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-(Gamma,Gamma-Dimethylpropenyl)Moracinm
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12
Standard InChI: InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3
Standard InChI Key: PMSZSXKBGUQXFG-UHFFFAOYSA-N
Associated Targets(Human)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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Associated Targets(non-human)
Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Citrobacter freundii (1864 Activities)
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Shigella dysenteriae (933 Activities)
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Salmonella typhi (4293 Activities)
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Bacillus cereus (7522 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Candida albicans (78123 Activities)
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Microsporum audouinii (120 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
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Mechanisms of Action
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Properties
| Molecular Weight: 310.35 | Molecular Weight (Monoisotopic): 310.1205 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: 1.68 |
References
| 1. Su BN, Cuendet M, Hawthorne ME, Kardono LB, Riswan S, Fong HH, Mehta RG, Pezzuto JM, Kinghorn AD.. (2002) Constituents of the bark and twigs of Artocarpus dadah with cyclooxygenase inhibitory activity., 65 (2): [PMID:11858749] [10.1021/np010451c] |
| 2. 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] |
Source
Source(1):