| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4091964
Max Phase: Preclinical
Molecular Formula: C21H25N3O5S2
Molecular Weight: 463.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C21H25N3O5S2/c25-20(18-8-9-19(30-18)24(26)27)22-16-4-6-17(7-5-16)31(28,29)23-14-12-21(13-15-23)10-2-1-3-11-21/h4-9H,1-3,10-15H2,(H,22,25)
Standard InChI Key: ORDYTITZWUSMJW-UHFFFAOYSA-N
Associated Targets(Human)
IMR-90 216 Activities
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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Leishmania amazonensis 3813 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 463.58 | Molecular Weight (Monoisotopic): 463.1236 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.86 |
References
| 1. Hackler A, Patrick SL, Kahney EW, Flaherty DP, Sharlow ER, Morris JC, Golden JE.. (2017) Antiparasitic lethality of sulfonamidebenzamides in kinetoplastids., 27 (4): [PMID:28119024] [10.1016/j.bmcl.2017.01.043] |
Source
Source(1):