| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127436
Max Phase: Preclinical
Molecular Formula: C25H32N2O3S
Molecular Weight: 440.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=Cc1cc([C@@H](C)NC(=O)/C(C)=C/c2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
Standard InChI: InChI=1S/C25H32N2O3S/c1-8-20-16-21(11-14-23(20)27-31(7,29)30)18(3)26-24(28)17(2)15-19-9-12-22(13-10-19)25(4,5)6/h8-16,18,27H,1H2,2-7H3,(H,26,28)/b17-15+/t18-/m1/s1
Standard InChI Key: SSOPOAVBLBEYOL-WBWKYDSYSA-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: 440.61 | Molecular Weight (Monoisotopic): 440.2134 | AlogP: 5.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.87 |
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):