| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103468
Max Phase: Preclinical
Molecular Formula: C34H37ClN4O2
Molecular Weight: 532.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCC2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
Standard InChI: InChI=1S/C34H36N4O2.ClH/c1-40-30-20-15-26(16-21-30)17-22-32-31-11-5-6-12-33(31)37(34(39)38(36-32)24-8-7-23-35)25-27-13-18-29(19-14-27)28-9-3-2-4-10-28;/h2-6,9-16,18-21H,7-8,17,22-25,35H2,1H3;1H
Standard InChI Key: SYCNASBLVBRVFX-UHFFFAOYSA-N
Associated Targets(non-human)
Urotensin II receptor 648 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: 532.69 | Molecular Weight (Monoisotopic): 532.2838 | AlogP: 6.88 | #Rotatable Bonds: 11 |
| Polar Surface Area: 71.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.90 | CX LogP: 6.25 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.52 |
References
| 1. Douchez A, Billard E, Hébert TE, Chatenet D, Lubell WD.. (2017) Design, Synthesis, and Biological Assessment of Biased Allosteric Modulation of the Urotensin II Receptor Using Achiral 1,3,4-Benzotriazepin-2-one Turn Mimics., 60 (23): [PMID:29131958] [10.1021/acs.jmedchem.7b01525] |
Source
Source(1):