| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4091281
Max Phase: Preclinical
Molecular Formula: C27H25F3N2O4
Molecular Weight: 498.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1c(F)cccc1F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Standard InChI: InChI=1S/C27H25F3N2O4/c28-22-2-1-3-23(29)21(22)13-32-27(33)20-10-16(4-6-24(20)30)19-8-9-31-12-17(19)14-34-18-5-7-25-26(11-18)36-15-35-25/h1-7,10-11,17,19,31H,8-9,12-15H2,(H,32,33)/t17-,19-/m0/s1
Standard InChI Key: ZQFLHGYVBVENDD-HKUYNNGSSA-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: 498.50 | Molecular Weight (Monoisotopic): 498.1766 | AlogP: 4.53 | #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: 13.06 | CX Basic pKa: 9.76 | CX LogP: 4.23 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: -0.66 |
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):