| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268773
Max Phase: Preclinical
Molecular Formula: C21H22ClFN6O
Molecular Weight: 428.90
Associated Items:
Representations
Canonical SMILES: O=C(CNc1cc(F)cc(Cl)c1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
Standard InChI: InChI=1S/C21H22ClFN6O/c22-14-7-15(23)9-16(8-14)25-10-19(30)28-5-2-13-3-6-29(18(13)11-28)21-17-1-4-24-20(17)26-12-27-21/h1,4,7-9,12-13,18,25H,2-3,5-6,10-11H2,(H,24,26,27)/t13-,18-/m0/s1
Standard InChI Key: NSNUNKOYFBJEEN-UGSOOPFHSA-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: 428.90 | Molecular Weight (Monoisotopic): 428.1528 | AlogP: 3.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 6.41 | CX LogP: 2.72 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.53 |
References
| 1. Vandeveer GH, Arduini RM, Baker DP, Barry K, Bohnert T, Bowden-Verhoek JK, Conlon P, Cullen PF, Guan B, Jenkins TJ, Liao SY, Lin L, Liu YT, Marcotte D, Mertsching E, Metrick CM, Negrou E, Powell N, Scott D, Silvian LF, Hopkins BT.. (2023) Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model., 80 [PMID:36538993] [10.1016/j.bmcl.2022.129108] |
Source
Source(1):