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ID: ALA1417065
Max Phase: Preclinical
Molecular Formula: C13H11N3O3S
Molecular Weight: 289.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(N)c(S(=O)(=O)c2ccccc2)cc1C#N
Standard InChI: InChI=1S/C13H11N3O3S/c1-19-13-9(8-14)7-11(12(15)16-13)20(17,18)10-5-3-2-4-6-10/h2-7H,1H3,(H2,15,16)
Standard InChI Key: POFXOAUYEITUSF-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 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
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Mechanisms of Action
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Properties
| Molecular Weight: 289.32 | Molecular Weight (Monoisotopic): 289.0521 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):