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ID: ALA4070290
Max Phase: Preclinical
Molecular Formula: C26H29FN4O4
Molecular Weight: 480.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1
Standard InChI: InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
Standard InChI Key: UWGQNVKEQMCXMS-UNMCSNQZSA-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: 480.54 | Molecular Weight (Monoisotopic): 480.2173 | AlogP: 2.95 | #Rotatable Bonds: 9 |
| 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: | CX Basic pKa: 9.77 | CX LogP: 2.52 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.79 |
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):