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ID: ALA1880971
Max Phase: Preclinical
Molecular Formula: C16H11NO2S
Molecular Weight: 281.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/c1nc2ccccc2s1)\c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H11NO2S/c1-2-4-15-12(3-1)17-16(20-15)8-6-11-5-7-13-14(9-11)19-10-18-13/h1-9H,10H2/b8-6+
Standard InChI Key: OTAXHLWMNNFRKM-SOFGYWHQSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Giardia 1682 Activities
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Molecule Features
| Natural Product: No | 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: 281.34 | Molecular Weight (Monoisotopic): 281.0510 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.16 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):