| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4099398
Max Phase: Preclinical
Molecular Formula: C27H27FN2O4
Molecular Weight: 462.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Standard InChI: InChI=1S/C27H27FN2O4/c28-24-8-6-19(12-23(24)27(31)30-14-18-4-2-1-3-5-18)22-10-11-29-15-20(22)16-32-21-7-9-25-26(13-21)34-17-33-25/h1-9,12-13,20,22,29H,10-11,14-17H2,(H,30,31)/t20-,22-/m0/s1
Standard InChI Key: ZBWWBCWKEBYIDX-UNMCSNQZSA-N
Associated Targets(Human)
Rho-associated protein kinase 1 4723 Activities
Associated Targets(non-human)
Beta-adrenergic receptor kinase 1 102 Activities
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Rhodopsin kinase 52 Activities
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G protein-coupled receptor kinase 5 49 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 462.52 | Molecular Weight (Monoisotopic): 462.1955 | AlogP: 4.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.82 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 9.76 | CX LogP: 3.95 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -0.64 |
References
| 1. Waldschmidt HV, Homan KT, Cato MC, Cruz-Rodríguez O, Cannavo A, Wilson MW, Song J, Cheung JY, Koch WJ, Tesmer JJ, Larsen SD.. (2017) Structure-Based Design of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors Based on Paroxetine., 60 (7): [PMID:28323425] [10.1021/acs.jmedchem.7b00112] |
Source
Source(1):