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ID: ALA1731432
Max Phase: Preclinical
Molecular Formula: C17H15N3O4S
Molecular Weight: 357.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DNDI1417629
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccccc1-c1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
Standard InChI: InChI=1S/C17H15N3O4S/c1-24-15-5-3-2-4-11(15)16-18-17(20-19-16)25-9-14(23)10-6-7-12(21)13(22)8-10/h2-8,21-22H,9H2,1H3,(H,18,19,20)
Standard InChI Key: CYLSSQVEPVKJTQ-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase placental-like 1197 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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MRC5 9203 Activities
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Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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: 357.39 | Molecular Weight (Monoisotopic): 357.0783 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: 0.05 | CX LogP: 3.08 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
| 2. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269] |
Source
Source(2):