| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188200
Max Phase: Preclinical
Molecular Formula: C23H20N4OS
Molecular Weight: 400.51
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/t21-/m0/s1
Standard InChI Key: XKTQOXSUQGKKLD-NRFANRHFSA-N
Associated Targets(Human)
TRPV1 Tclin 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: 400.51 | Molecular Weight (Monoisotopic): 400.1358 | AlogP: 5.73 | #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: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.42 |
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):