| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878875
Max Phase: Preclinical
Molecular Formula: C25H33F2N5O2S
Molecular Weight: 505.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(COC4CCC4)C3)CC2)s1
Standard InChI: InChI=1S/C25H33F2N5O2S/c26-18-11-21(27)22(28-12-18)13-29-24(33)23-14-30-25(35-23)31-9-6-19(7-10-31)32-8-2-3-17(15-32)16-34-20-4-1-5-20/h11-12,14,17,19-20H,1-10,13,15-16H2,(H,29,33)
Standard InChI Key: KMNWWCLNNWZFIT-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: 505.64 | Molecular Weight (Monoisotopic): 505.2323 | AlogP: 4.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.59 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 9.15 | CX LogP: 2.91 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.59 | Np Likeness Score: -1.50 |
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):