| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4101136
Max Phase: Preclinical
Molecular Formula: C28H29FN2O5
Molecular Weight: 492.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Standard InChI: InChI=1S/C28H29FN2O5/c1-33-25-5-3-2-4-19(25)15-31-28(32)23-12-18(6-8-24(23)29)22-10-11-30-14-20(22)16-34-21-7-9-26-27(13-21)36-17-35-26/h2-9,12-13,20,22,30H,10-11,14-17H2,1H3,(H,31,32)/t20-,22-/m0/s1
Standard InChI Key: GLIXAUXHNMOWDS-UNMCSNQZSA-N
Associated Targets(Human)
Rho-associated protein kinase 1 4723 Activities
Associated Targets(non-human)
Beta-adrenergic receptor kinase 1 102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 492.55 | Molecular Weight (Monoisotopic): 492.2061 | AlogP: 4.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.05 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 9.76 | CX LogP: 3.79 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -0.67 |
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):