| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA397471
Max Phase: Preclinical
Molecular Formula: C25H25N3O3S
Molecular Weight: 447.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CNC(=S)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1
Standard InChI: InChI=1S/C25H25N3O3S/c1-2-30-24(29)17-26-25(32)27-18-11-13-19(14-12-18)31-16-15-28-22-9-5-3-7-20(22)21-8-4-6-10-23(21)28/h3-14H,2,15-17H2,1H3,(H2,26,27,32)
Standard InChI Key: HNYRAJKCAIPOTA-UHFFFAOYSA-N
Associated Targets(non-human)
RAW 181 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: 447.56 | Molecular Weight (Monoisotopic): 447.1617 | AlogP: 4.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.35 |
References
| 1. Kim YJ, Ryu JH, Cheon YJ, Lim HJ, Jeon R.. (2007) Design and synthesis of urea and thiourea derivatives and their inhibitory activities on lipopolysaccharide-induced NO production., 17 (12): [PMID:17467989] [10.1016/j.bmcl.2007.04.005] |
Source
Source(1):