| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4075712
Max Phase: Preclinical
Molecular Formula: C25H27FN4O4
Molecular Weight: 466.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1c[nH]cn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Standard InChI: InChI=1S/C25H27FN4O4/c26-22-3-1-16(9-21(22)25(31)29-8-5-18-12-28-14-30-18)20-6-7-27-11-17(20)13-32-19-2-4-23-24(10-19)34-15-33-23/h1-4,9-10,12,14,17,20,27H,5-8,11,13,15H2,(H,28,30)(H,29,31)/t17-,20-/m0/s1
Standard InChI Key: YRXSFTWVLJOCAJ-PXNSSMCTSA-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: 466.51 | Molecular Weight (Monoisotopic): 466.2016 | AlogP: 3.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.50 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: 9.76 | CX LogP: 2.15 | CX LogD: -0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -0.54 |
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):