| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA202149
Max Phase: Preclinical
Molecular Formula: C18H24N4O
Molecular Weight: 312.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccn12
Standard InChI: InChI=1S/C18H24N4O/c1-2-16-20-17(15-6-3-4-10-22(15)16)18(23)19-12-13-8-11-21-9-5-7-14(13)21/h3-4,6,10,13-14H,2,5,7-9,11-12H2,1H3,(H,19,23)/t13-,14-/m0/s1
Standard InChI Key: IPHCPNIQDFAJPA-KBPBESRZSA-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: 312.42 | Molecular Weight (Monoisotopic): 312.1950 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.64 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.92 | CX LogP: 1.25 | CX LogD: -1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.18 |
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):