ID: ALA3918278
Chembl Id: CHEMBL3918278
PubChem CID: 11554995
Max Phase: Preclinical
Molecular Formula: C26H19F4N5O
Molecular Weight: 493.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C(F)(F)F)cc2)N1
Standard InChI: InChI=1S/C26H19F4N5O/c1-14-22(25(36)33-20-10-11-21-17(12-20)13-31-35-21)23(15-4-8-19(27)9-5-15)34-24(32-14)16-2-6-18(7-3-16)26(28,29)30/h2-13,23H,1H3,(H,31,35)(H,32,34)(H,33,36)
Standard InChI Key: IGMLHWBGVRCIDD-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 493.46 | Molecular Weight (Monoisotopic): 493.1526 | AlogP: 5.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 6.29 | CX LogP: 4.59 | CX LogD: 4.56 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -1.53 |
| 1. Guccione M, Ettari R, Taliani S, Da Settimo F, Zappalà M, Grasso S.. (2016) G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitors: Current Trends and Future Perspectives., 59 (20): [PMID:27362616] [10.1021/acs.jmedchem.5b01939] |
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