| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127168
Max Phase: Preclinical
Molecular Formula: C23H32N2O3S
Molecular Weight: 416.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)cc1
Standard InChI: InChI=1S/C23H32N2O3S/c1-16(15-18-7-11-20(12-8-18)23(3,4)5)22(26)24-17(2)19-9-13-21(14-10-19)25-29(6,27)28/h7-14,16-17,25H,15H2,1-6H3,(H,24,26)/t16?,17-/m1/s1
Standard InChI Key: ZNZKFGNGMCSJIF-ZYMOGRSISA-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: 416.59 | Molecular Weight (Monoisotopic): 416.2134 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.23 |
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):