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ID: ALA4784692
Max Phase: Preclinical
Molecular Formula: C14H16F2N8O
Molecular Weight: 350.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(NC(=O)c2cnc3ccc(NCCN)nn23)c(C(F)F)n1
Standard InChI: InChI=1S/C14H16F2N8O/c1-23-7-8(12(22-23)13(15)16)20-14(25)9-6-19-11-3-2-10(18-5-4-17)21-24(9)11/h2-3,6-7,13H,4-5,17H2,1H3,(H,18,21)(H,20,25)
Standard InChI Key: GTHXQSZWUJSNAK-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-1 receptor-associated kinase 4 5917 Activities
OCI-Ly10 340 Activities
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TMD8 415 Activities
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Ramos 1218 Activities
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HT 265 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 350.33 | Molecular Weight (Monoisotopic): 350.1415 | AlogP: 1.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.16 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: -0.09 | CX LogD: -2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -2.11 |
References
| 1. Chen Y,Bai G,Ning Y,Cai S,Zhang T,Song P,Zhou J,Duan W,Ding J,Xie H,Zhang H. (2020) Design and synthesis of Imidazo[1,2-b]pyridazine IRAK4 inhibitors for the treatment of mutant MYD88 L265P diffuse large B-cell lymphoma., 190 [PMID:32014679] [10.1016/j.ejmech.2020.112092] |
Source
Source(1):