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ID: ALA1890631
Max Phase: Preclinical
Molecular Formula: C14H13NO2S2
Molecular Weight: 291.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N=C(S)c2ccccc2)cc1
Standard InChI: InChI=1S/C14H13NO2S2/c1-11-7-9-13(10-8-11)19(16,17)15-14(18)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,18)
Standard InChI Key: QAZYGNFCKPEXCR-UHFFFAOYSA-N
Associated Targets(Human)
Geminin 128009 Activities
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: 291.40 | Molecular Weight (Monoisotopic): 291.0388 | AlogP: 3.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.71 | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):