| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA395002
Max Phase: Preclinical
Molecular Formula: C22H21N3OS
Molecular Weight: 375.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=S)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1
Standard InChI: InChI=1S/C22H21N3OS/c1-23-22(27)24-16-10-12-17(13-11-16)26-15-14-25-20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-13H,14-15H2,1H3,(H2,23,24,27)
Standard InChI Key: ZZTQFHCISUCCAP-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: 375.50 | Molecular Weight (Monoisotopic): 375.1405 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.30 |
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):