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ID: ALA4464312
Max Phase: Preclinical
Molecular Formula: C18H12O4S
Molecular Weight: 324.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1
Standard InChI: InChI=1S/C18H12O4S/c1-21-10-6-7-14-12(8-10)16(19)17(20)18(22-14)13-9-23-15-5-3-2-4-11(13)15/h2-9,20H,1H3
Standard InChI Key: IBVHEVAIGMKFLS-UHFFFAOYSA-N
Associated Targets(Human)
Serum albumin 2651 Activities
786-0 47912 Activities
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A549 127892 Activities
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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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THP-1 11052 Activities
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WI-38 2654 Activities
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Associated Targets(non-human)
Leishmania infantum 5912 Activities
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Serum albumin 1163 Activities
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Leishmania donovani 89745 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei 78846 Activities
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Leishmania major 2877 Activities
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Beta-casein 4 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: 324.36 | Molecular Weight (Monoisotopic): 324.0456 | AlogP: 4.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.98 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.17 |
References
| 1. Borsari C, Jiménez-Antón MD, Eick J, Bifeld E, Torrado JJ, Olías-Molero AI, Corral MJ, Santarem N, Baptista C, Severi L, Gul S, Wolf M, Kuzikov M, Ellinger B, Reinshagen J, Witt G, Linciano P, Tait A, Costantino L, Luciani R, Tejera Nevado P, Zander-Dinse D, Franco CH, Ferrari S, Moraes CB, Cordeiro-da-Silva A, Ponterini G, Clos J, Alunda JM, Costi MP.. (2019) Discovery of a benzothiophene-flavonol halting miltefosine and antimonial drug resistance in Leishmania parasites through the application of medicinal chemistry, screening and genomics., 183 [PMID:31542713] [10.1016/j.ejmech.2019.111676] |
Source
Source(1):