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ID: ALA1173181
Max Phase: Preclinical
Molecular Formula: C16H12Cl3NO
Molecular Weight: 340.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)C[C@H]1C[C@@H](c3c(Cl)cccc3Cl)N2O1
Standard InChI: InChI=1S/C16H12Cl3NO/c17-10-4-5-14-9(6-10)7-11-8-15(20(14)21-11)16-12(18)2-1-3-13(16)19/h1-6,11,15H,7-8H2/t11-,15-/m0/s1
Standard InChI Key: SJGFBPRXCRZNTJ-NHYWBVRUSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Leishmania chagasi 396 Activities
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Trypanosoma cruzi 99888 Activities
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Vero 26788 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: 340.64 | Molecular Weight (Monoisotopic): 338.9984 | AlogP: 5.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.32 |
References
| 1. Gómez-Ayala S, Castrillón JA, Palma A, Leal SM, Escobar P, Bahsas A.. (2010) Synthesis, structural elucidation and in vitro antiparasitic activity against Trypanosoma cruzi and Leishmania chagasi parasites of novel tetrahydro-1-benzazepine derivatives., 18 (13): [PMID:20627590] [10.1016/j.bmc.2010.05.018] |
Source
Source(1):