| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA243042
Max Phase: Preclinical
Molecular Formula: C23H23N3OS
Molecular Weight: 389.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=S)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1
Standard InChI: InChI=1S/C23H23N3OS/c1-2-24-23(28)25-17-11-13-18(14-12-17)27-16-15-26-21-9-5-3-7-19(21)20-8-4-6-10-22(20)26/h3-14H,2,15-16H2,1H3,(H2,24,25,28)
Standard InChI Key: GPNISCMHTGRQMU-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: 389.52 | Molecular Weight (Monoisotopic): 389.1562 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -1.43 |
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):