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ID: ALA1896658
Max Phase: Preclinical
Molecular Formula: C16H17NO2S
Molecular Weight: 287.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2nc(SC3CCOC3=O)cc(C)c2c1
Standard InChI: InChI=1S/C16H17NO2S/c1-9-6-11(3)15-12(7-9)10(2)8-14(17-15)20-13-4-5-19-16(13)18/h6-8,13H,4-5H2,1-3H3
Standard InChI Key: AVUUKLPJAUFQCC-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
DNA polymerase iota 116820 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Prion protein 409 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 287.38 | Molecular Weight (Monoisotopic): 287.0980 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.19 | 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: 3.59 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):