| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3907862
Max Phase: Preclinical
Molecular Formula: C22H22FN5O2
Molecular Weight: 407.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)c1
Standard InChI: InChI=1S/C22H22FN5O2/c1-14-2-5-20(28-25-8-9-26-28)18(10-14)22(29)27-17-4-6-19(27)15(11-17)13-30-21-7-3-16(23)12-24-21/h2-3,5,7-10,12,15,17,19H,4,6,11,13H2,1H3/t15-,17+,19-/m0/s1
Standard InChI Key: FNSBFXNNFNCHOW-WDYCEAGBSA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
Orexin receptor 2 5902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Orexin receptor 1 669 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: 407.45 | Molecular Weight (Monoisotopic): 407.1758 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.14 | 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: 1.19 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.29 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
| 2. Préville C,Bonaventure P,Koudriakova T,Lord B,Nepomuceno D,Rizzolio M,Mani N,Coe KJ,Ndifor A,Dugovic C,Dvorak CA,Coate H,Pippel DJ,Fitzgerald A,Allison B,Lovenberg TW,Carruthers NI,Shireman BT. (2020) Substituted Azabicyclo[2.2.1]heptanes as Selective Orexin-1 Antagonists: Discovery of JNJ-54717793., 11 (10): [PMID:33062185] [10.1021/acsmedchemlett.0c00085] |
Source
Source(2):