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ID: ALA2414931
Max Phase: Preclinical
Molecular Formula: C31H25ClN4O3S
Molecular Weight: 569.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CN2C(=O)SC(N3N=C(c4ccc5ccccc5c4)CC3c3ccc(Cl)cc3)C2=O)cc1
Standard InChI: InChI=1S/C31H25ClN4O3S/c1-19-6-14-25(15-7-19)33-28(37)18-35-29(38)30(40-31(35)39)36-27(21-10-12-24(32)13-11-21)17-26(34-36)23-9-8-20-4-2-3-5-22(20)16-23/h2-16,27,30H,17-18H2,1H3,(H,33,37)
Standard InChI Key: QWFSEYFKKIQVEF-UHFFFAOYSA-N
Associated Targets(non-human)
MDCK 10148 Activities
Trypanosoma brucei gambiense 523 Activities
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Trypanosoma brucei brucei 13300 Activities
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Influenza B virus 2113 Activities
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Influenza A virus 11224 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: 569.09 | Molecular Weight (Monoisotopic): 568.1336 | AlogP: 6.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 2.75 | CX LogP: 6.33 | CX LogD: 6.33 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -1.39 |
References
| 1. Havrylyuk D, Zimenkovsky B, Vasylenko O, Day CW, Smee DF, Grellier P, Lesyk R.. (2013) Synthesis and biological activity evaluation of 5-pyrazoline substituted 4-thiazolidinones., 66 [PMID:23811085] [10.1016/j.ejmech.2013.05.044] |
Source
Source(1):