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ID: ALA3213167
Max Phase: Preclinical
Molecular Formula: C13H11FN2O2S
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1
Standard InChI: InChI=1S/C13H11FN2O2S/c14-12-6-4-5-11(9-12)10-15-16-19(17,18)13-7-2-1-3-8-13/h1-10,16H/b15-10-
Standard InChI Key: KTEGTCFCQFXIMZ-GDNBJRDFSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 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
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Properties
| Molecular Weight: 278.31 | Molecular Weight (Monoisotopic): 278.0525 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.60 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):