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ID: ALA210136
Max Phase: Preclinical
Molecular Formula: C14H7Cl2F3N2O4S
Molecular Weight: 427.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
Standard InChI: InChI=1S/C14H7Cl2F3N2O4S/c1-6-2-12(9(16)5-8(6)15)26-13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
Standard InChI Key: CWGMTKYIWZZWGH-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania donovani 89745 Activities
Leishmania mexicana 936 Activities
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Leishmania sp. 21 Activities
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Vero 26788 Activities
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Leishmania amazonensis 3813 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: 427.19 | Molecular Weight (Monoisotopic): 425.9456 | AlogP: 6.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.64 | CX LogD: 6.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -1.34 |
References
| 1. Delfín DA, Bhattacharjee AK, Yakovich AJ, Werbovetz KA.. (2006) Activity of and initial mechanistic studies on a novel antileishmanial agent identified through in silico pharmacophore development and database searching., 49 (14): [PMID:16821779] [10.1021/jm060156v] |
| 2. Delfín DA, Morgan RE, Zhu X, Werbovetz KA.. (2009) Redox-active dinitrodiphenylthioethers against Leishmania: synthesis, structure-activity relationships and mechanism of action studies., 17 (2): [PMID:19058972] [10.1016/j.bmc.2008.11.031] |
| 3. Goodarzi M, da Cunha EF, Freitas MP, Ramalho TC.. (2010) QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides., 45 (11): [PMID:20728249] [10.1016/j.ejmech.2010.07.060] |
Source
Source(1):