| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435397
Max Phase: Preclinical
Molecular Formula: C25H30N6O
Molecular Weight: 430.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]cc4-c4ccccc4)C3=O)CC2)n1
Standard InChI: InChI=1S/C25H30N6O/c1-18-15-19(2)28-24(27-18)30-13-10-25(11-14-30)9-6-12-31(23(25)32)17-22-21(16-26-29-22)20-7-4-3-5-8-20/h3-5,7-8,15-16H,6,9-14,17H2,1-2H3,(H,26,29)
Standard InChI Key: OJNXCHMGWDYBOV-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 |
|---|
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: 430.56 | Molecular Weight (Monoisotopic): 430.2481 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -1.10 |
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] |
Source
Source(1):