| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1213924
Max Phase: Preclinical
Molecular Formula: C24H18ClF3N6O
Molecular Weight: 498.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
Standard InChI: InChI=1S/C24H18ClF3N6O/c1-14-4-5-17(32-23(35)31-16-6-7-19(25)18(11-16)24(26,27)28)12-21(14)34-22-30-10-8-20(33-22)15-3-2-9-29-13-15/h2-13H,1H3,(H,30,33,34)(H2,31,32,35)
Standard InChI Key: VZONEKWHHXKRRX-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase B-raf 11587 Activities
MAP kinase p38 alpha 12866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Tyrosine-protein kinase ABL 212 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: 498.90 | Molecular Weight (Monoisotopic): 498.1183 | AlogP: 6.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 4.26 | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -1.85 |
References
| 1. Dietrich J, Hulme C, Hurley LH.. (2010) The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: a structural analysis of the binding interactions of Gleevec, Nexavar, and BIRB-796., 18 (15): [PMID:20621496] [10.1016/j.bmc.2010.05.063] |
Source
Source(1):