| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126363
Max Phase: Preclinical
Molecular Formula: C22H26N2O3S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)C#Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
Standard InChI: InChI=1S/C22H26N2O3S/c1-16(18-9-13-20(14-10-18)24-28(5,26)27)23-21(25)15-8-17-6-11-19(12-7-17)22(2,3)4/h6-7,9-14,16,24H,1-5H3,(H,23,25)/t16-/m1/s1
Standard InChI Key: ALAPRGVPFOWAHF-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: 398.53 | Molecular Weight (Monoisotopic): 398.1664 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| 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: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | 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):