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ID: ALA5283628
Max Phase: Preclinical
Molecular Formula: C24H27N9O
Molecular Weight: 457.54
Associated Items:
Representations
Canonical SMILES: CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)ccc4n3)cn2)CC1
Standard InChI: InChI=1S/C24H27N9O/c1-24(7-8-24)34-22-21-20(4-3-19(29-21)16-11-25-15-26-12-16)30-23(31-22)28-17-13-27-33(14-17)18-5-9-32(2)10-6-18/h3-4,11-15,18H,5-10H2,1-2H3,(H,28,30,31)
Standard InChI Key: QQIQOMIKWUAMAA-UHFFFAOYSA-N
Associated Targets(Human)
IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1749 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 457.54 | Molecular Weight (Monoisotopic): 457.2339 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.77 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 8.87 | CX LogP: 2.17 | CX LogD: 0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.97 |
References
| 1. Degorce SL, Aagaard A, Anjum R, Cumming IA, Diène CR, Fallan C, Johnson T, Leuchowius KJ, Orton AL, Pearson S, Robb GR, Rosen A, Scarfe GB, Scott JS, Smith JM, Steward OR, Terstiege I, Tucker MJ, Turner P, Wilkinson SD, Wrigley GL, Xue Y.. (2020) Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors., 28 (23.0): [PMID:33091850] [10.1016/j.bmc.2020.115815] |
Source
Source(1):