| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2440470
Max Phase: Preclinical
Molecular Formula: C20H29N5O6S
Molecular Weight: 467.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c(-c2nc(C)no2)c1
Standard InChI: InChI=1S/C20H29N5O6S/c1-14-22-19(31-24-14)17-12-16(29-2)4-5-18(17)23-20(26)30-13-15-6-9-25(10-7-15)11-8-21-32(3,27)28/h4-5,12,15,21H,6-11,13H2,1-3H3,(H,23,26)
Standard InChI Key: SWVXXRWPKPFUHF-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 653 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: 467.55 | Molecular Weight (Monoisotopic): 467.1839 | AlogP: 1.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 7.76 | CX LogP: 1.27 | CX LogD: 0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.83 |
References
| 1. Brudeli B, Andressen KW, Moltzau LR, Nilsen NO, Levy FO, Klaveness J.. (2013) Acidic biphenyl derivatives: synthesis and biological activity of a new series of potent 5-HT(4) receptor antagonists., 21 (22): [PMID:24113240] [10.1016/j.bmc.2013.09.004] |
Source
Source(1):