| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745886
Max Phase: Preclinical
Molecular Formula: C41H43N9O7
Molecular Weight: 773.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
Standard InChI: InChI=1S/C41H43N9O7/c42-38-36-37(26-8-11-31(12-9-26)57-30-6-2-1-3-7-30)47-50(39(36)44-25-43-38)29-5-4-16-48(23-29)17-18-55-19-20-56-24-35(52)45-28-10-13-32-27(21-28)22-49(41(32)54)33-14-15-34(51)46-40(33)53/h1-3,6-13,21,25,29,33H,4-5,14-20,22-24H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t29-,33?/m1/s1
Standard InChI Key: GRYFGRKNLQVZMS-IIGOATNISA-N
Associated Targets(Human)
Protein cereblon/Tyrosine-protein kinase BTK 75 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 773.85 | Molecular Weight (Monoisotopic): 773.3285 | AlogP: 3.94 | #Rotatable Bonds: 14 |
| Polar Surface Area: 196.13 | Molecular Species: BASE | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 8.63 | CX LogP: 2.61 | CX LogD: 1.36 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.11 | Np Likeness Score: -0.93 |
References
| 1. Lu X,Smaill JB,Ding K. (2020) Medicinal Chemistry Strategies for the Development of Kinase Inhibitors Targeting Point Mutations., 63 (19.0): [PMID:32432477] [10.1021/acs.jmedchem.0c00507] |
Source
Source(1):