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ID: ALA3747562
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O2S
Molecular Weight: 388.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
Standard InChI: InChI=1S/C18H17ClN4O2S/c1-3-26(24,25)22-10-12-6-13(11-21-9-12)18-16(8-20)15-5-4-14(19)7-17(15)23(18)2/h4-7,9,11,22H,3,10H2,1-2H3
Standard InChI Key: UNQXIRZDOXDTMH-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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Homo sapiens (32628 Activities)
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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Rattus norvegicus (775804 Activities)
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Cyp11b2 Cytochrome P450 11B2 (46 Activities)
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Plasma (328 Activities)
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Cynomolgus monkey (4946 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: 388.88 | Molecular Weight (Monoisotopic): 388.0761 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 4.11 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.63 |
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):