| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350309
Max Phase: Preclinical
Molecular Formula: C20H25N3O7
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)NC(=O)N[C@@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C16H21N3O3.C4H4O4/c1-22-14-5-3-2-4-12(14)15(20)18-16(21)17-13-10-19-8-6-11(13)7-9-19;5-3(6)1-2-4(7)8/h2-5,11,13H,6-10H2,1H3,(H2,17,18,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1
Standard InChI Key: BSJPEVJQGCGHHE-CSCOWPIISA-N
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 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: 303.36 | Molecular Weight (Monoisotopic): 303.1583 | AlogP: 1.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 8.07 | CX LogP: 0.92 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.85 |
References
| 1. Bradley G, Ward TJ, White JC, Coleman J, Taylor A, Rhodes KF.. (1992) Novel antagonists of the 5-HT3 receptor. Synthesis and structure-activity relationships of (2-alkoxybenzoyl)ureas., 35 (9): [PMID:1578478] [10.1021/jm00087a003] |
Source
Source(1):