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ID: ALA3114828
Max Phase: Preclinical
Molecular Formula: C13H14ClN3O4S
Molecular Weight: 307.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(CCN)c2c1C(=O)C1=C(C2=O)S(=O)(=O)C=CN1
Standard InChI: InChI=1S/C13H13N3O4S.ClH/c1-16-6-7(2-3-14)8-10(16)12(18)9-13(11(8)17)21(19,20)5-4-15-9;/h4-6,15H,2-3,14H2,1H3;1H
Standard InChI Key: FVOBJAHPCRRVRF-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
NFF 353 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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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: 307.33 | Molecular Weight (Monoisotopic): 307.0627 | AlogP: -0.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.26 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: -1.84 | CX LogD: -3.30 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 1.09 |
References
| 1. Pouwer RH, Deydier SM, Le PV, Schwartz BD, Franken NC, Davis RA, Coster MJ, Charman SA, Edstein MD, Skinner-Adams TS, Andrews KT, Jenkins ID, Quinn RJ.. (2014) Total synthesis of thiaplakortone a: derivatives as metabolically stable leads for the treatment of malaria., 5 (2): [PMID:24900794] [10.1021/ml400447v] |
Source
Source(1):