| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1213923
Max Phase: Preclinical
Molecular Formula: C29H36N4O3
Molecular Weight: 488.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1
Standard InChI: InChI=1S/C29H36N4O3/c1-31-12-14-33(15-13-31)22-23-6-8-24(9-7-23)29(34)30-27-10-11-28(26-5-3-2-4-25(26)27)36-21-18-32-16-19-35-20-17-32/h2-11H,12-22H2,1H3,(H,30,34)
Standard InChI Key: XIWBIVHGXQNDRO-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: 488.63 | Molecular Weight (Monoisotopic): 488.2787 | AlogP: 3.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 3.49 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -1.48 |
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):