| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4208346
Max Phase: Preclinical
Molecular Formula: C21H29Cl2N3O3
Molecular Weight: 442.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N1CCC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C([C@@H](C)N2CCCC2)C1
Standard InChI: InChI=1S/C21H29Cl2N3O3/c1-14(25-8-3-4-9-25)16-13-26(21(28)29-2)10-7-19(16)24-20(27)12-15-5-6-17(22)18(23)11-15/h5-6,11,14,16,19H,3-4,7-10,12-13H2,1-2H3,(H,24,27)/t14-,16?,19?/m1/s1
Standard InChI Key: WEXHZZJRIINMSI-ICXUMSERSA-N
Associated Targets(non-human)
Kappa opioid receptor 4577 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: 442.39 | Molecular Weight (Monoisotopic): 441.1586 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.88 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.36 | CX LogP: 2.94 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.18 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00441E] |
Source
Source(1):