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ID: ALA4206286
Max Phase: Preclinical
Molecular Formula: C16H17N3O2S
Molecular Weight: 315.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc(/C=N/NC(N)=S)c2)cc1OC
Standard InChI: InChI=1S/C16H17N3O2S/c1-20-14-7-6-13(9-15(14)21-2)12-5-3-4-11(8-12)10-18-19-16(17)22/h3-10H,1-2H3,(H3,17,19,22)/b18-10+
Standard InChI Key: SCOHVNOUSXVLNX-VCHYOVAHSA-N
Associated Targets(Human)
A549 127892 Activities
HERG 29587 Activities
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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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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 315.40 | Molecular Weight (Monoisotopic): 315.1041 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 2.30 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.19 |
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):