| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181082
Max Phase: Preclinical
Molecular Formula: C32H28N6O2
Molecular Weight: 528.62
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cccc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)c2)cc1
Standard InChI: InChI=1S/C32H28N6O2/c1-20-9-12-22(13-10-20)23-5-3-6-24(15-23)30(39)36-27-14-11-21(2)29(17-27)31(40)37-28-18-34-32(35-19-28)38-26-8-4-7-25(33)16-26/h3-19H,33H2,1-2H3,(H,36,39)(H,37,40)(H,34,35,38)
Standard InChI Key: MBLYISXCENKRLF-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase BLK 2498 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: 528.62 | Molecular Weight (Monoisotopic): 528.2274 | AlogP: 6.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.66 | CX Basic pKa: 4.38 | CX LogP: 6.20 | CX LogD: 6.20 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -1.40 |
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):