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ID: ALA4211350
Max Phase: Preclinical
Molecular Formula: C7H9N3S2
Molecular Weight: 199.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1/C=N/NC(N)=S
Standard InChI: InChI=1S/C7H9N3S2/c1-5-2-3-12-6(5)4-9-10-7(8)11/h2-4H,1H3,(H3,8,10,11)/b9-4+
Standard InChI Key: KZBSGHRWKGELTI-RUDMXATFSA-N
Associated Targets(Human)
HERG 29587 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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A549 127892 Activities
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WI-38 2654 Activities
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786-0 47912 Activities
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THP-1 11052 Activities
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U2OS 164939 Activities
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Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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Trypanosoma cruzi 99888 Activities
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Leishmania infantum 5912 Activities
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Pteridine reductase, putative 125 Activities
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Pteridine reductase 1 345 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
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Properties
| Molecular Weight: 199.30 | Molecular Weight (Monoisotopic): 199.0238 | AlogP: 1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 1.69 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.43 | Np Likeness Score: -2.93 |
References
| 1. Linciano P, Moraes CB, Alcantara LM, Franco CH, Pascoalino B, Freitas-Junior LH, Macedo S, Santarem N, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Ellinger B, Ferrari S, Luciani R, Quotadamo A, Costantino L, Costi MP.. (2018) Aryl thiosemicarbazones for the treatment of trypanosomatidic infections., 146 [PMID:29407968] [10.1016/j.ejmech.2018.01.043] |
Source
Source(1):