| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1213975
Max Phase: Preclinical
Molecular Formula: C26H30N6O3
Molecular Weight: 474.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1
Standard InChI: InChI=1S/C26H30N6O3/c1-27-25(33)24-17-23(11-12-28-24)35-22-9-7-21(8-10-22)30-26(34)29-20-5-3-19(4-6-20)18-32-15-13-31(2)14-16-32/h3-12,17H,13-16,18H2,1-2H3,(H,27,33)(H2,29,30,34)
Standard InChI Key: RQLWMLCETYOBRR-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase B-raf 11587 Activities
MAP kinase p38 alpha 12866 Activities
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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: 474.57 | Molecular Weight (Monoisotopic): 474.2379 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 7.93 | CX LogP: 2.65 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.26 |
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):