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ID: ALA4859330
Max Phase: Preclinical
Molecular Formula: C30H32F3N7O5S
Molecular Weight: 545.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)OCC5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H31N7O3S.C2HF3O2/c29-9-2-1-3-21-17-35(33-32-21)22-6-7-23(26(16-22)38-14-12-34-11-10-30-28(34)36)27-31-24(18-39-27)20-5-4-19-8-13-37-25(19)15-20;3-2(4,5)1(6)7/h4-7,15-18H,1-3,8-14,29H2,(H,30,36);(H,6,7)
Standard InChI Key: FDMUICROIBDLGM-UHFFFAOYSA-N
Associated Targets(Human)
GSR Tclin Glutathione reductase (335 Activities)
HepG2 (196354 Activities)
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Associated Targets(non-human)
TRYR Trypanothione reductase (236 Activities)
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TPR Trypanothione reductase (189 Activities)
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Leishmania infantum (5912 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 545.67 | Molecular Weight (Monoisotopic): 545.2209 | AlogP: 3.68 | #Rotatable Bonds: 11 |
| Polar Surface Area: 120.42 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 10.20 | CX LogP: 3.26 | CX LogD: 0.66 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -1.41 |
References
| 1. Revuelto A, de Lucio H, García-Soriano JC, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S.. (2021) Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles., 64 (9.0): [PMID:33945281] [10.1021/acs.jmedchem.1c00206] |
Source
Source(1):