| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213973
Max Phase: Preclinical
Molecular Formula: C31H32N8O
Molecular Weight: 532.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
Standard InChI: InChI=1S/C31H32N8O/c1-20-8-12-24(13-9-20)39-28(18-27(38-39)31(3,4)5)37-30(40)34-23-11-10-21(2)26(17-23)36-29-33-16-14-25(35-29)22-7-6-15-32-19-22/h6-19H,1-5H3,(H,33,35,36)(H2,34,37,40)
Standard InChI Key: BBZXKDAPACZAMH-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 |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 532.65 | Molecular Weight (Monoisotopic): 532.2699 | AlogP: 7.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 4.27 | CX LogP: 7.26 | CX LogD: 7.26 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -1.99 |
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):