| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA66559
Max Phase: Preclinical
Molecular Formula: C20H29ClN2O3
Molecular Weight: 380.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
Standard InChI: InChI=1S/C20H29ClN2O3/c1-2-3-8-23-9-6-14(7-10-23)4-5-17(24)15-13-16(21)18(22)20-19(15)25-11-12-26-20/h13-14H,2-12,22H2,1H3
Standard InChI Key: QXFNGJPFCRRVMR-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: 380.92 | Molecular Weight (Monoisotopic): 380.1867 | AlogP: 4.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.79 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 3.26 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.69 |
References
| 1. Clark R, Jahangir A, Flippin L, Langston J, Leung E, Bonhaus D, Wong E, Johnson L, Eglen R. (1995) Rs-100235: A high affinity 5-HT4 receptor antagonist, 5 (18): [10.1016/0960-894X(95)00358-Z] |
| 2. 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):