| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129651
Max Phase: Preclinical
Molecular Formula: C22H28N2O2S2
Molecular Weight: 416.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=S)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
Standard InChI: InChI=1S/C22H28N2O2S2/c1-16(18-9-13-20(14-10-18)24-28(5,25)26)23-21(27)15-8-17-6-11-19(12-7-17)22(2,3)4/h6-16,24H,1-5H3,(H,23,27)/b15-8+/t16-/m1/s1
Standard InChI Key: XXYLMLAFWQJDSO-WPBGYSLVSA-N
Associated Targets(non-human)
Vanilloid receptor 3290 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 416.61 | Molecular Weight (Monoisotopic): 416.1592 | AlogP: 5.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.10 |
References
| 1. Park SR, Kim J, Lee SY, Park YH, Kim HD.. (2018) 2-Methylacrylamide as a bioisoster of thiourea group for 1,3-dibenzylthioureido TRPV1 receptor antagonists., 28 (11): [PMID:29709253] [10.1016/j.bmcl.2018.04.044] |
Source
Source(1):