| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2143981
Max Phase: Preclinical
Molecular Formula: C18H29ClN2O4
Molecular Weight: 336.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCN(CC(O)COc2ccc(CC)cc2)CC1.Cl
Standard InChI: InChI=1S/C18H28N2O4.ClH/c1-3-15-5-7-17(8-6-15)24-14-16(21)13-19-9-11-20(12-10-19)18(22)23-4-2;/h5-8,16,21H,3-4,9-14H2,1-2H3;1H
Standard InChI Key: TZWVINJFCMVQEK-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 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: 336.43 | Molecular Weight (Monoisotopic): 336.2049 | AlogP: 1.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 2.21 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):