| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569648
Max Phase: Preclinical
Molecular Formula: C21H20N6O
Molecular Weight: 372.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc2cccnc2cc1N1CCCCC1)c1cnn2cccnc12
Standard InChI: InChI=1S/C21H20N6O/c28-21(16-14-24-27-11-5-8-23-20(16)27)25-18-12-15-6-4-7-22-17(15)13-19(18)26-9-2-1-3-10-26/h4-8,11-14H,1-3,9-10H2,(H,25,28)
Standard InChI Key: DNDFTQFYHYKBHO-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-1 receptor-associated kinase 1 1749 Activities
Interleukin-1 receptor-associated kinase 4 5917 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 372.43 | Molecular Weight (Monoisotopic): 372.1699 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 6.38 | CX LogP: 2.86 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -2.03 |
References
| 1. Bryan MC, Drobnick J, Gobbi A, Kolesnikov A, Chen Y, Rajapaksa N, Ndubaku C, Feng J, Chang W, Francis R, Yu C, Choo EF, DeMent K, Ran Y, An L, Emson C, Huang Z, Sujatha-Bhaskar S, Brightbill H, DiPasquale A, Maher J, Wai J, McKenzie BS, Lupardus PJ, Zarrin AA, Kiefer JR.. (2019) Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors., 62 (13): [PMID:31082230] [10.1021/acs.jmedchem.9b00439] |
Source
Source(1):