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ID: ALA4868156
Max Phase: Preclinical
Molecular Formula: C28H30F3N7O4S
Molecular Weight: 503.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H29N7O2S.C2HF3O2/c27-11-5-4-8-20-17-33(31-30-20)21-9-10-22(24(16-21)35-15-14-32-13-12-28-26(32)34)25-29-23(18-36-25)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-3,6-7,9-10,16-18H,4-5,8,11-15,27H2,(H,28,34);(H,6,7)
Standard InChI Key: LCMDYXPLHXUXLV-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: 503.63 | Molecular Weight (Monoisotopic): 503.2103 | AlogP: 3.74 | #Rotatable Bonds: 11 |
| Polar Surface Area: 111.19 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 10.20 | CX LogP: 3.38 | CX LogD: 0.77 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.65 |
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):