| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA117589
Max Phase: Preclinical
Molecular Formula: C21H17ClN2O2S
Molecular Weight: 396.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
Standard InChI: InChI=1S/C21H17ClN2O2S/c1-23(2)21(25)26-18-16-12-7-13-24(16)17-11-6-10-15(22)20(17)27-19(18)14-8-4-3-5-9-14/h3-13H,1-2H3
Standard InChI Key: VCZPXCAFIGMLIM-UHFFFAOYSA-N
Associated Targets(non-human)
Peripheral-type benzodiazepine receptor 1942 Activities
Y-1 9 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: 396.90 | Molecular Weight (Monoisotopic): 396.0699 | AlogP: 5.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.47 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.94 |
References
| 1. Campiani G, Nacci V, Fiorini I, De Filippis MP, Garofalo A, Ciani SM, Greco G, Novellino E, Williams DC, Zisterer DM, Woods MJ, Mihai C, Manzoni C, Mennini T.. (1996) Synthesis, biological activity, and SARs of pyrrolobenzoxazepine derivatives, a new class of specific "peripheral-type" benzodiazepine receptor ligands., 39 (18): [PMID:8784441] [10.1021/jm960251b] |
| 2. Greco G, Novellino E, Fiorini I, Nacci V, Campiani G, Ciani SM, Garofalo A, Bernasconi P, Mennini T.. (1994) A comparative molecular field analysis model for 6-arylpyrrolo[2,1-d] [1,5]benzothiazepines binding selectively to the mitochondrial benzodiazepine receptor., 37 (24): [PMID:7990110] [10.1021/jm00050a007] |
Source
Source(1):