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ID: ALA3746175
Max Phase: Preclinical
Molecular Formula: C17H16N4O3S
Molecular Weight: 356.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1
Standard InChI: InChI=1S/C17H16N4O3S/c1-20(2)25(22,23)24-13-8-12(10-19-11-13)17-15(9-18)14-6-4-5-7-16(14)21(17)3/h4-8,10-11H,1-3H3
Standard InChI Key: JMCCZWAMXBITAL-UHFFFAOYSA-N
Associated Targets(Human)
CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
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Liver microsome (8277 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Cyp11b2 Cytochrome P450 11B2 (46 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 356.41 | Molecular Weight (Monoisotopic): 356.0943 | AlogP: 2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.39 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.09 |
References
| 1. Papillon JP, Lou C, Singh AK, Adams CM, Ksander GM, Beil ME, Chen W, Leung-Chu J, Fu F, Gan L, Hu CW, Jeng AY, LaSala D, Liang G, Rigel DF, Russell KS, Vest JA, Watson C.. (2015) Discovery of N-[5-(6-Chloro-3-cyano-1-methyl-1H-indol-2-yl)-pyridin-3-ylmethyl]-ethanesulfonamide, a Cortisol-Sparing CYP11B2 Inhibitor that Lowers Aldosterone in Human Subjects., 58 (23): [PMID:26540564] [10.1021/acs.jmedchem.5b01545] |
Source
Source(1):