| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875484
Max Phase: Preclinical
Molecular Formula: C22H26F3N5OS
Molecular Weight: 465.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC4(CC4)C3)C(F)C2)s1
Standard InChI: InChI=1S/C22H26F3N5OS/c23-14-8-15(24)17(26-9-14)10-27-20(31)19-11-28-21(32-19)29-7-2-18(16(25)12-29)30-6-1-3-22(13-30)4-5-22/h8-9,11,16,18H,1-7,10,12-13H2,(H,27,31)
Standard InChI Key: LKPAKMYDZQMMOO-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-2c adrenergic receptor 4876 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 465.55 | Molecular Weight (Monoisotopic): 465.1810 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 7.53 | CX LogP: 2.86 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.73 | Np Likeness Score: -1.14 |
References
| 1. Sabnis RW.. (2021) Novel Substituted Heterocyclic Carboxamides as Adrenoreceptor ADRAC2 Inhibitors for Treating Diseases., 12 (9.0): [PMID:34531943] [10.1021/acsmedchemlett.1c00423] |
Source
Source(1):