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ID: ALA1233747
Max Phase: Preclinical
Molecular Formula: C26H25N5O5
Molecular Weight: 487.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)
Standard InChI Key: RQEFLPVRZJPIAZ-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Associated Targets(non-human)
c-Jun N-terminal kinase 3 129 Activities
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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: 487.52 | Molecular Weight (Monoisotopic): 487.1856 | AlogP: 4.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 0.78 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.60 |
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):