ID: ALA2204351
Chembl Id: CHEMBL2204351
PubChem CID: 52951812
Max Phase: Preclinical
Molecular Formula: C22H26ClFN2O2S
Molecular Weight: 436.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [11CH3]NC(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
Standard InChI: InChI=1S/C22H26ClFN2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1/i1-1
Standard InChI Key: BFXFATDFGYSQHY-GWDMYEQXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 436.98 | Molecular Weight (Monoisotopic): 436.1388 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.59 | CX LogP: 3.92 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.84 |
| 1. Pike VW, Rash KS, Chen Z, Pedregal C, Statnick MA, Kimura Y, Hong J, Zoghbi SS, Fujita M, Toledo MA, Diaz N, Gackenheimer SL, Tauscher JT, Barth VN, Innis RB.. (2011) Synthesis and evaluation of radioligands for imaging brain nociceptin/orphanin FQ peptide (NOP) receptors with positron emission tomography., 54 (8): [PMID:21438532] [10.1021/jm101487v] |
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