| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648144
Max Phase: Preclinical
Molecular Formula: C28H32F6N4O6
Molecular Weight: 406.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H30N4O2.2C2HF3O2/c25-14-6-5-7-18-12-15-27(16-13-18)17-23(29)28-21-10-3-1-8-19(21)24(30)26-20-9-2-4-11-22(20)28;2*3-2(4,5)1(6)7/h1-4,8-11,18H,5-7,12-17,25H2,(H,26,30);2*(H,6,7)
Standard InChI Key: HFSCDSCYHAJXCU-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 406.53 | Molecular Weight (Monoisotopic): 406.2369 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.67 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.67 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -0.40 |
References
| 1. She X, Pegoli A, Gruber CG, Wifling D, Carpenter J, Hübner H, Chen M, Wan J, Bernhardt G, Gmeiner P, Holliday ND, Keller M.. (2020) Red-Emitting Dibenzodiazepinone Derivatives as Fluorescent Dualsteric Probes for the Muscarinic Acetylcholine M2 Receptor., 63 (8): [PMID:32233403] [10.1021/acs.jmedchem.9b02172] |
Source
Source(1):