| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4125820
Max Phase: Preclinical
Molecular Formula: C21H28N2O3S2
Molecular Weight: 420.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=S)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
Standard InChI: InChI=1S/C21H28N2O3S2/c1-15(16-6-10-18(11-7-16)23-28(5,24)25)22-20(27)14-26-19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,27)/t15-/m1/s1
Standard InChI Key: NKKLEOMSAKKLPI-OAHLLOKOSA-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: 420.60 | Molecular Weight (Monoisotopic): 420.1541 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.76 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.44 |
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):