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ID: ALA298794
Max Phase: Preclinical
Molecular Formula: C15H24N4O6S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): sulfamidas22
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H24N4O6S/c1-4-7-16-26(24,25)12-10-13(18(20)21)15(14(11-12)19(22)23)17(8-5-2)9-6-3/h10-11,16H,4-9H2,1-3H3
Standard InChI Key: BFKKCQUHRYESAY-UHFFFAOYSA-N
Associated Targets(Human)
PC-3 62116 Activities
Associated Targets(non-human)
Leishmania donovani 89745 Activities
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Trypanosoma brucei 78846 Activities
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J774 3120 Activities
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Leishmania sp. 21 Activities
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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: 388.45 | Molecular Weight (Monoisotopic): 388.1417 | AlogP: 2.82 | #Rotatable Bonds: 11 |
| Polar Surface Area: 135.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.43 |
References
| 1. Bhattacharya G, Herman J, Delfín D, Salem MM, Barszcz T, Mollet M, Riccio G, Brun R, Werbovetz KA.. (2004) Synthesis and antitubulin activity of N1- and N4-substituted 3,5-dinitro sulfanilamides against African trypanosomes and Leishmania., 47 (7): [PMID:15027874] [10.1021/jm0304461] |
| 2. Bhattacharya G, Salem MM, Werbovetz KA.. (2002) Antileishmanial dinitroaniline sulfonamides with activity against parasite tubulin., 12 (17): [PMID:12161141] [10.1016/s0960-894x(02)00465-1] |
| 3. Prado-Prado FJ, García-Mera X, González-Díaz H.. (2010) Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species., 18 (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068] |
| 4. 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):