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ID: ALA3747269
Max Phase: Preclinical
Molecular Formula: C15H10ClN3
Molecular Weight: 267.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C15H10ClN3/c1-19-14-7-11(16)4-5-12(14)13(8-17)15(19)10-3-2-6-18-9-10/h2-7,9H,1H3
Standard InChI Key: XEXRJWZOURZUCX-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)
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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: 267.72 | Molecular Weight (Monoisotopic): 267.0563 | AlogP: 3.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.41 | CX LogP: 3.11 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.40 |
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):