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ID: ALA4277552
Max Phase: Preclinical
Molecular Formula: C9H11NO2S5
Molecular Weight: 325.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc(CCN)c2c1SSSSS2
Standard InChI: InChI=1S/C9H11NO2S5/c1-12-7-6(11)4-5(2-3-10)8-9(7)14-16-17-15-13-8/h4,11H,2-3,10H2,1H3
Standard InChI Key: WQAHCFFHBFQTRE-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Staphylococcus aureus 210822 Activities
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Trichophyton mentagrophytes 4846 Activities
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Candida albicans 78123 Activities
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Enterococcus faecalis 29875 Activities
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Citrobacter 156 Activities
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Klebsiella sp. 156 Activities
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Enterobacter sp. 336 Activities
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Salmonella sp. 105 Activities
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Proteus sp. 112 Activities
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L1210 27553 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: 325.53 | Molecular Weight (Monoisotopic): 324.9393 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.48 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 9.98 | CX LogP: 2.69 | CX LogD: 1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: 1.77 |
References
| 1. Davison EK, Sperry J.. (2017) Natural Products with Heteroatom-Rich Ring Systems., 80 (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575] |
Source
Source(1):