| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271975
Max Phase: Preclinical
Molecular Formula: C38H45N7O4
Molecular Weight: 663.82
Associated Items:
Representations
Canonical SMILES: CC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
Standard InChI: InChI=1S/C38H45N7O4/c1-24-19-42(28-22-49-23-28)10-11-43(24)27-8-9-35(39-18-27)40-31-14-26(20-41(4)36(31)47)29-6-5-7-32(30(29)21-46)45-13-12-44-33(37(45)48)15-25-16-38(2,3)17-34(25)44/h5-9,14-15,18,20,24,28,46H,10-13,16-17,19,21-23H2,1-4H3,(H,39,40)
Standard InChI Key: DSZVTRXLOJZLGC-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase BTK 8973 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 663.82 | Molecular Weight (Monoisotopic): 663.3533 | AlogP: 4.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.10 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 6.38 | CX LogP: 3.13 | CX LogD: 3.09 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.30 | Np Likeness Score: -0.70 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):