| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207573
Max Phase: Preclinical
Molecular Formula: C24H26FN3OS
Molecular Weight: 423.56
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)cs2)cc1
Standard InChI: InChI=1S/C24H26FN3OS/c1-24(2,3)17-8-12-19(13-9-17)26-23(29)28-14-4-5-21(28)22-27-20(15-30-22)16-6-10-18(25)11-7-16/h6-13,15,21H,4-5,14H2,1-3H3,(H,26,29)/t21-/m0/s1
Standard InChI Key: JJCFCWHKZHQIJS-NRFANRHFSA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
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: 423.56 | Molecular Weight (Monoisotopic): 423.1781 | AlogP: 6.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 1.07 | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.64 |
References
| 1. Qiao Y, Zhang Y, Qiao Z, He W, Chen Y, Song D, Wang G, Guo N, Shao L, Tian Z, Wang Q, Yan L, Qian H.. (2022) Discovery of (S)-N-(3-isopropylphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide as potent and brain-penetrant TRPV1 antagonist., 233 [PMID:35263708] [10.1016/j.ejmech.2022.114191] |
Source
Source(1):