| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876214
Max Phase: Preclinical
Molecular Formula: C24H29F4N5O2S
Molecular Weight: 527.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(OCC4CC4(F)F)C3)CC2)s1
Standard InChI: InChI=1S/C24H29F4N5O2S/c25-16-8-19(26)20(29-10-16)11-30-22(34)21-12-31-23(36-21)32-6-3-17(4-7-32)33-5-1-2-18(13-33)35-14-15-9-24(15,27)28/h8,10,12,15,17-18H,1-7,9,11,13-14H2,(H,30,34)
Standard InChI Key: YAJMPZFDYPOFQB-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: 527.59 | Molecular Weight (Monoisotopic): 527.1978 | AlogP: 3.85 | #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: 8.63 | CX LogP: 2.59 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.32 |
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):