| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3884929
Max Phase: Preclinical
Molecular Formula: C22H23N5O
Molecular Weight: 373.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(C(C)(C)c2ccccc2)c2nc(Nc3cccnc3)ncc21
Standard InChI: InChI=1S/C22H23N5O/c1-21(2)17-14-24-20(25-16-11-8-12-23-13-16)26-18(17)27(19(21)28)22(3,4)15-9-6-5-7-10-15/h5-14H,1-4H3,(H,24,25,26)
Standard InChI Key: PIOSKPWAMVZLEX-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase c-TAK1 2532 Activities
MAP/microtubule affinity-regulating kinase 4 1536 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: 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: 373.46 | Molecular Weight (Monoisotopic): 373.1903 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 5.27 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.85 |
References
| 1. Katz JD, Haidle A, Childers KK, Zabierek AA, Jewell JP, Hou Y, Altman MD, Szewczak A, Chen D, Harsch A, Hayashi M, Warren L, Hutton M, Nuthall H, Su HP, Munshi S, Stanton MG, Davies IW, Munoz B, Northrup A.. (2017) Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors., 27 (1): [PMID:27816515] [10.1016/j.bmcl.2016.08.068] |
Source
Source(1):