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ID: ALA4071148
Max Phase: Preclinical
Molecular Formula: C18H21N3O5S2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCN(S(=O)(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])s3)c2)CC1
Standard InChI: InChI=1S/C18H21N3O5S2/c1-18(2)8-10-20(11-9-18)28(25,26)14-5-3-4-13(12-14)19-17(22)15-6-7-16(27-15)21(23)24/h3-7,12H,8-11H2,1-2H3,(H,19,22)
Standard InChI Key: NBUGFUOLOGPRHF-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
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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: 423.52 | Molecular Weight (Monoisotopic): 423.0923 | AlogP: 3.72 | #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: 12.21 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -2.11 |
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):