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ID: ALA4165027
Max Phase: Preclinical
Molecular Formula: C14H18O6S
Molecular Weight: 314.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(C[S+](C)[O-])OC2=O
Standard InChI: InChI=1S/C14H18O6S/c1-7-10(19-3)5-9(15)12-11(7)8(2)14(17,6-21(4)18)20-13(12)16/h5,8,15,17H,6H2,1-4H3/t8-,14-,21?/m0/s1
Standard InChI Key: BUVLTUQXTVCQCS-YSINGAMMSA-N
Associated Targets(non-human)
Tritrichomonas suis 162 Activities
Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Bacillus spizizenii 1898 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: 314.36 | Molecular Weight (Monoisotopic): 314.0824 | AlogP: 1.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 1.38 |
References
| 1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P.. (2018) Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus., 81 (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816] |
Source
Source(1):