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ID: ALA201946
Max Phase: Preclinical
Molecular Formula: C17H20N2O2
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C17H20N2O2/c20-17(14-10-18-15-5-2-1-4-13(14)15)21-11-12-7-9-19-8-3-6-16(12)19/h1-2,4-5,10,12,16,18H,3,6-9,11H2/t12-,16-/m0/s1
Standard InChI Key: FQUPQQRFDMPEMK-LRDDRELGSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 284.36 | Molecular Weight (Monoisotopic): 284.1525 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 10.15 | CX LogP: 2.63 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: 0.10 |
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] |
