| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2440468
Max Phase: Preclinical
Molecular Formula: C19H27N5O5S
Molecular Weight: 437.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(-c2ccccc2NC(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)n1
Standard InChI: InChI=1S/C19H27N5O5S/c1-14-21-18(29-23-14)16-5-3-4-6-17(16)22-19(25)28-13-15-7-10-24(11-8-15)12-9-20-30(2,26)27/h3-6,15,20H,7-13H2,1-2H3,(H,22,25)
Standard InChI Key: AYAHZTBEGZFJCD-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: 437.52 | Molecular Weight (Monoisotopic): 437.1733 | AlogP: 1.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 7.76 | CX LogP: 1.46 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -2.02 |
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):