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ID: ALA4164615
Max Phase: Preclinical
Molecular Formula: C16H20O8S
Molecular Weight: 372.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(CSCC(O)C(=O)O)OC2=O
Standard InChI: InChI=1S/C16H20O8S/c1-7-11(23-3)4-9(17)13-12(7)8(2)16(22,24-15(13)21)6-25-5-10(18)14(19)20/h4,8,10,17-18,22H,5-6H2,1-3H3,(H,19,20)/t8-,10?,16-/m0/s1
Standard InChI Key: LRFLSZUUMSTQQS-VJRJHYMUSA-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: 372.40 | Molecular Weight (Monoisotopic): 372.0879 | AlogP: 0.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.02 | CX Basic pKa: | CX LogP: 1.94 | CX LogD: -1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 1.34 |
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):