| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273790
Max Phase: Preclinical
Molecular Formula: C21H22FN5O2
Molecular Weight: 395.44
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccc(F)cn3)C2)c1
Standard InChI: InChI=1S/C21H22FN5O2/c1-15-4-6-19(27-24-8-9-25-27)18(11-15)21(28)26-10-2-3-16(13-26)14-29-20-7-5-17(22)12-23-20/h4-9,11-12,16H,2-3,10,13-14H2,1H3/t16-/m1/s1
Standard InChI Key: DNLONETYZDCELL-MRXNPFEDSA-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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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 395.44 | Molecular Weight (Monoisotopic): 395.1758 | AlogP: 3.04 | #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: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.90 |
References
| 1. Sun S, Fu J.. (2018) Methyl-containing pharmaceuticals: Methylation in drug design., 28 (20.0): [PMID:30243589] [10.1016/j.bmcl.2018.09.016] |
Source
Source(1):