| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129117
Max Phase: Preclinical
Molecular Formula: C22H28N4O3S
Molecular Weight: 428.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](N/C(COc1ccc(C(C)(C)C)cc1)=N/C#N)c1ccc(NS(C)(=O)=O)cc1
Standard InChI: InChI=1S/C22H28N4O3S/c1-16(17-6-10-19(11-7-17)26-30(5,27)28)25-21(24-15-23)14-29-20-12-8-18(9-13-20)22(2,3)4/h6-13,16,26H,14H2,1-5H3,(H,24,25)/t16-/m1/s1
Standard InChI Key: DJTRJWQJYMVBHO-MRXNPFEDSA-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: 428.56 | Molecular Weight (Monoisotopic): 428.1882 | AlogP: 3.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: 2.25 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.42 |
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):