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ID: ALA383577
Max Phase: Preclinical
Molecular Formula: C17H21N3O2
Molecular Weight: 299.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
Standard InChI: InChI=1S/C17H21N3O2/c1-19-15-6-3-2-5-13(15)16(18-19)17(21)22-11-12-8-10-20-9-4-7-14(12)20/h2-3,5-6,12,14H,4,7-11H2,1H3/t12-,14-/m0/s1
Standard InChI Key: HSJJCSVABNNXON-JSGCOSHPSA-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: 299.37 | Molecular Weight (Monoisotopic): 299.1634 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.36 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 2.16 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.58 |
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] |
