| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA243039
Max Phase: Preclinical
Molecular Formula: C23H21N3O4
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1
Standard InChI: InChI=1S/C23H21N3O4/c27-22(28)15-24-23(29)25-16-9-11-17(12-10-16)30-14-13-26-20-7-3-1-5-18(20)19-6-2-4-8-21(19)26/h1-12H,13-15H2,(H,27,28)(H2,24,25,29)
Standard InChI Key: MAYYBJVLFIHMFH-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: 403.44 | Molecular Weight (Monoisotopic): 403.1532 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.59 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 0.14 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.15 |
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):