| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196648
Max Phase: Preclinical
Molecular Formula: C23H19FN4OS
Molecular Weight: 418.50
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)cs1
Standard InChI: InChI=1S/C23H19FN4OS/c24-17-8-6-15(7-9-17)20-14-30-22(26-20)21-5-2-12-28(21)23(29)27-19-4-1-3-16-13-25-11-10-18(16)19/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,27,29)/t21-/m0/s1
Standard InChI Key: ZYAXGEGPABHQEK-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: 418.50 | Molecular Weight (Monoisotopic): 418.1264 | AlogP: 5.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 4.70 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | 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):