| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4085292
Max Phase: Preclinical
Molecular Formula: C30H31N5O3
Molecular Weight: 509.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
Standard InChI: InChI=1S/C30H31N5O3/c1-30(2,3)21-8-9-23-19(14-21)11-13-35(28(23)37)26-7-5-6-22(24(26)17-36)20-15-25(29(38)34(4)16-20)33-27-10-12-31-18-32-27/h5-10,12,14-16,18,36H,11,13,17H2,1-4H3,(H,31,32,33)
Standard InChI Key: HEMFWKAQJGDJCF-UHFFFAOYSA-N
Associated Targets(non-human)
Tyrosine-protein kinase BTK 130 Activities
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: 509.61 | Molecular Weight (Monoisotopic): 509.2427 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 4.43 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -0.70 |
References
| 1. Wang X, Barbosa J, Blomgren P, Bremer MC, Chen J, Crawford JJ, Deng W, Dong L, Eigenbrot C, Gallion S, Hau J, Hu H, Johnson AR, Katewa A, Kropf JE, Lee SH, Liu L, Lubach JW, Macaluso J, Maciejewski P, Mitchell SA, Ortwine DF, DiPaolo J, Reif K, Scheerens H, Schmitt A, Wong H, Xiong JM, Xu J, Zhao Z, Zhou F, Currie KS, Young WB.. (2017) Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties., 8 (6): [PMID:28626519] [10.1021/acsmedchemlett.7b00103] |
Source
Source(1):