| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435411
Max Phase: Preclinical
Molecular Formula: C26H27N5O
Molecular Weight: 425.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
Standard InChI: InChI=1S/C26H27N5O/c32-25-9-4-11-26(31(25)18-19-5-3-8-21-20(19)10-14-27-21)12-15-30(16-13-26)24-17-28-22-6-1-2-7-23(22)29-24/h1-3,5-8,10,14,17,27H,4,9,11-13,15-16,18H2
Standard InChI Key: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Associated Targets(Human)
Orexin receptor 2 5902 Activities
Orexin receptor 1 5435 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 425.54 | Molecular Weight (Monoisotopic): 425.2216 | AlogP: 4.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.82 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.92 |
References
| 1. Betschart C, Hintermann S, Behnke D, Cotesta S, Fendt M, Gee CE, Jacobson LH, Laue G, Ofner S, Chaudhari V, Badiger S, Pandit C, Wagner J, Hoyer D.. (2013) Identification of a novel series of orexin receptor antagonists with a distinct effect on sleep architecture for the treatment of insomnia., 56 (19): [PMID:23964859] [10.1021/jm4007627] |
| 2. (2013) Diaza-spiro[5.5]undecanes, |
Source
Source(2):