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ID: ALA5202420
Max Phase: Preclinical
Molecular Formula: C36H34N8O3
Molecular Weight: 626.72
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(Nc2cccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6cnccc6c5)ccc4C)cn3)c2)CC1
Standard InChI: InChI=1S/C36H34N8O3/c1-3-33(45)44-15-12-27(13-16-44)40-28-5-4-6-29(18-28)43-36-38-21-31(22-39-36)42-35(47)32-19-30(10-7-23(32)2)41-34(46)25-8-9-26-20-37-14-11-24(26)17-25/h3-11,14,17-22,27,40H,1,12-13,15-16H2,2H3,(H,41,46)(H,42,47)(H,38,39,43)
Standard InChI Key: JLONRANGHBAJIS-UHFFFAOYSA-N
Associated Targets(Human)
BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 626.72 | Molecular Weight (Monoisotopic): 626.2754 | AlogP: 6.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.24 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 4.91 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.14 | Np Likeness Score: -1.29 |
References
| 1. Fu T, Zuo Y, Zhong Z, Chen X, Pan Z.. (2022) Discovery of selective irreversible inhibitors of B-Lymphoid tyrosine kinase (BLK)., 229 [PMID:34952433] [10.1016/j.ejmech.2021.114051] |
Source
Source(1):