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ID: ALA3688197
Max Phase: Preclinical
Molecular Formula: C19H13ClFN3O4S
Molecular Weight: 433.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
Standard InChI: InChI=1S/C19H13ClFN3O4S/c20-17-8-15(3-1-12(17)11-25)28-18-5-4-16(7-13(18)9-22)29(26,27)24-19-6-2-14(21)10-23-19/h1-8,10,25H,11H2,(H,23,24)
Standard InChI Key: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type IX alpha subunit 8393 Activities
Sodium channel protein type V alpha subunit 3462 Activities
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HERG 29587 Activities
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Solute carrier family 22 member 11 82 Activities
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Solute carrier family 22 member 8 241 Activities
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Solute carrier family 22 member 6 265 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 1A2 26471 Activities
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Solute carrier organic anion transporter family member 2B1 580 Activities
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Solute carrier organic anion transporter family member 1B3 2517 Activities
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Solute carrier organic anion transporter family member 1B1 2672 Activities
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ATP-binding cassette sub-family G member 2 4927 Activities
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Solute carrier family 22 member 12 799 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 433.85 | Molecular Weight (Monoisotopic): 433.0299 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.71 |
References
| 1. (2015) Chemical compounds, |
| 2. (2016) 7 (8): [10.1039/C6MD00190D] |
Source
Source(2):