| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868807
Max Phase: Preclinical
Molecular Formula: C25H27F2N5OS
Molecular Weight: 483.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2
Standard InChI: InChI=1S/C25H27F2N5OS/c1-16-2-3-17-4-7-32(15-18(17)10-16)20-5-8-31(9-6-20)25-30-14-23(34-25)24(33)29-13-22-21(27)11-19(26)12-28-22/h2-3,10-12,14,20H,4-9,13,15H2,1H3,(H,29,33)
Standard InChI Key: KYGWRYJIKUTQPQ-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: 483.59 | Molecular Weight (Monoisotopic): 483.1904 | AlogP: 4.08 | #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: 11.88 | CX Basic pKa: 8.40 | CX LogP: 3.81 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -1.54 |
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):