| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4072898
Max Phase: Preclinical
Molecular Formula: C26H26FN3O4
Molecular Weight: 463.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Standard InChI: InChI=1S/C26H26FN3O4/c27-23-3-1-18(11-22(23)26(31)30-13-17-5-8-28-9-6-17)21-7-10-29-14-19(21)15-32-20-2-4-24-25(12-20)34-16-33-24/h1-6,8-9,11-12,19,21,29H,7,10,13-16H2,(H,30,31)/t19-,21-/m0/s1
Standard InChI Key: KQPKDNXDYQPRCJ-FPOVZHCZSA-N
Associated Targets(Human)
ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
Associated Targets(non-human)
GRK2 Beta-adrenergic receptor kinase 1 (102 Activities)
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GRK1 Rhodopsin kinase (52 Activities)
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GRK5 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: 463.51 | Molecular Weight (Monoisotopic): 463.1907 | AlogP: 3.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.71 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 9.76 | CX LogP: 2.73 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.72 |
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):