| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197633
Max Phase: Preclinical
Molecular Formula: C19H16ClFN4OS
Molecular Weight: 402.88
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccnc1Cl)N1CCC[C@H]1c1nc(-c2cccc(F)c2)cs1
Standard InChI: InChI=1S/C19H16ClFN4OS/c20-17-14(6-2-8-22-17)24-19(26)25-9-3-7-16(25)18-23-15(11-27-18)12-4-1-5-13(21)10-12/h1-2,4-6,8,10-11,16H,3,7,9H2,(H,24,26)/t16-/m0/s1
Standard InChI Key: MYGIFKXVGHCMIV-INIZCTEOSA-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: 402.88 | Molecular Weight (Monoisotopic): 402.0717 | AlogP: 5.37 | #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: 11.98 | CX Basic pKa: 1.46 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -2.02 |
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):