| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3393604
Max Phase: Preclinical
Molecular Formula: C37H44N6O7
Molecular Weight: 684.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
Standard InChI: InChI=1S/C37H44N6O7/c1-24(2)21-43(37(47)40-36(46)32-23-49-31-20-27(48-3)16-17-30(31)50-32)22-33(44)38-18-8-4-5-9-19-39-35(45)26-14-12-25(13-15-26)34-28-10-6-7-11-29(28)41-42-34/h6-7,10-17,20,24,32H,4-5,8-9,18-19,21-23H2,1-3H3,(H,38,44)(H,39,45)(H,41,42)(H,40,46,47)
Standard InChI Key: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 3 3396 Activities
c-Jun N-terminal kinase 1 5038 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Associated Targets(non-human)
c-Jun N-terminal kinase 3 129 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: 684.79 | Molecular Weight (Monoisotopic): 684.3271 | AlogP: 4.68 | #Rotatable Bonds: 15 |
| Polar Surface Area: 163.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 1.65 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.13 | Np Likeness Score: -0.97 |
References
| 1. Koch P, Gehringer M, Laufer SA.. (2015) Inhibitors of c-Jun N-terminal kinases: an update., 58 (1): [PMID:25415535] [10.1021/jm501212r] |
Source
Source(1):