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ID: ALA4169899
Max Phase: Preclinical
Molecular Formula: C17H14N6S2
Molecular Weight: 366.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc2nc(-c3ccc(-c4ccc(C(=N)N)s4)s3)[nH]c2c1
Standard InChI: InChI=1S/C17H14N6S2/c18-15(19)8-1-2-9-10(7-8)23-17(22-9)14-6-4-12(25-14)11-3-5-13(24-11)16(20)21/h1-7H,(H3,18,19)(H3,20,21)(H,22,23)
Standard InChI Key: TZERAARLTVPLOA-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
Plasmodium falciparum 966862 Activities
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L6 7924 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: 366.48 | Molecular Weight (Monoisotopic): 366.0721 | AlogP: 3.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.42 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.81 | CX Basic pKa: 11.39 | CX LogP: 1.33 | CX LogD: -1.22 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: -0.56 |
References
| 1. Farahat AA, Ismail MA, Kumar A, Wenzler T, Brun R, Paul A, Wilson WD, Boykin DW.. (2018) Indole and Benzimidazole Bichalcophenes: Synthesis, DNA Binding and Antiparasitic Activity., 143 [PMID:29126729] [10.1016/j.ejmech.2017.10.056] |
Source
Source(1):