| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4113266
Max Phase: Preclinical
Molecular Formula: C23H19F4N5O
Molecular Weight: 457.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)cn1)C2
Standard InChI: InChI=1S/C23H19F4N5O/c24-16-4-1-3-15(20(16)21-28-9-2-10-29-21)22(33)32-14-6-7-18(32)17(11-14)31-19-8-5-13(12-30-19)23(25,26)27/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,30,31)/t14-,17-,18+/m1/s1
Standard InChI Key: BDCUQVJRZGYIDS-OLMNPRSZSA-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: 457.43 | Molecular Weight (Monoisotopic): 457.1526 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.41 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -1.31 |
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):