| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3961871
Max Phase: Preclinical
Molecular Formula: C21H21FN6O2
Molecular Weight: 408.44
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)n1
Standard InChI: InChI=1S/C21H21FN6O2/c1-13-2-5-18(28-24-8-9-25-28)20(26-13)21(29)27-16-4-6-17(27)14(10-16)12-30-19-7-3-15(22)11-23-19/h2-3,5,7-9,11,14,16-17H,4,6,10,12H2,1H3/t14-,16+,17-/m0/s1
Standard InChI Key: WGJDXEJAXMDTDU-UAGQMJEPSA-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: 408.44 | Molecular Weight (Monoisotopic): 408.1710 | AlogP: 2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.32 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.26 |
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):