| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA371883
Max Phase: Preclinical
Molecular Formula: C19H25N3O2
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
Standard InChI: InChI=1S/C19H25N3O2/c1-19(2)14-6-3-4-7-16(14)22(17(19)23)18(24)20-12-13-9-11-21-10-5-8-15(13)21/h3-4,6-7,13,15H,5,8-12H2,1-2H3,(H,20,24)/t13-,15-/m0/s1
Standard InChI Key: CXPIFHGPZZDWIL-ZFWWWQNUSA-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: 327.43 | Molecular Weight (Monoisotopic): 327.1947 | AlogP: 2.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.65 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.98 | CX LogP: 2.24 | CX LogD: -0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -0.16 |
References
| 1. Becker DP, Flynn DL, Moormann AE, Nosal R, Villamil CI, Loeffler R, Gullikson GW, Moummi C, Yang DC.. (2006) Pyrrolizidine esters and amides as 5-HT4 receptor agonists and antagonists., 49 (3): [PMID:16451077] [10.1021/jm0509501] |
Source
Source(1):