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ID: ALA3114829
Max Phase: Preclinical
Molecular Formula: C14H16ClN3O4S
Molecular Weight: 321.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCc1cn(C)c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O.Cl
Standard InChI: InChI=1S/C14H15N3O4S.ClH/c1-15-4-3-8-7-17(2)11-9(8)12(18)14-10(13(11)19)16-5-6-22(14,20)21;/h5-7,15-16H,3-4H2,1-2H3;1H
Standard InChI Key: MIKYTGMWGFUSMA-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: 321.36 | Molecular Weight (Monoisotopic): 321.0783 | AlogP: -0.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.27 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.49 | CX LogP: -1.40 | CX LogD: -3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 1.01 |
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):