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ID: ALA4074476
Max Phase: Preclinical
Molecular Formula: C27H28FN3O4
Molecular Weight: 477.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Standard InChI: InChI=1S/C27H28FN3O4/c28-24-5-3-19(12-23(24)27(32)31-11-7-18-2-1-9-29-14-18)22-8-10-30-15-20(22)16-33-21-4-6-25-26(13-21)35-17-34-25/h1-6,9,12-14,20,22,30H,7-8,10-11,15-17H2,(H,31,32)/t20-,22-/m0/s1
Standard InChI Key: XSLTVZFFDLTMDZ-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: 477.54 | Molecular Weight (Monoisotopic): 477.2064 | AlogP: 3.69 | #Rotatable Bonds: 8 |
| 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: 13.27 | CX Basic pKa: 9.76 | CX LogP: 3.02 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.52 | 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):