| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4172284
Max Phase: Preclinical
Molecular Formula: C17H14N6O
Molecular Weight: 318.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2[nH]ncc2cc1-c1cccc2c(N)c(C(N)=O)nnc12
Standard InChI: InChI=1S/C17H14N6O/c1-8-5-13-9(7-20-21-13)6-12(8)10-3-2-4-11-14(18)16(17(19)24)23-22-15(10)11/h2-7H,1H3,(H2,18,22)(H2,19,24)(H,20,21)
Standard InChI Key: IRMJEKARXQRXOY-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase TEC 1891 Activities
Tyrosine-protein kinase BMX 1995 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase BTK 8973 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 318.34 | Molecular Weight (Monoisotopic): 318.1229 | AlogP: 2.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 123.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.72 | CX Basic pKa: 3.90 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.19 |
References
| 1. Liang C, Tian D, Ren X, Ding S, Jia M, Xin M, Thareja S.. (2018) The development of Bruton's tyrosine kinase (BTK) inhibitors from 2012 to 2017: A mini-review., 151 [PMID:29631132] [10.1016/j.ejmech.2018.03.062] |
Source
Source(1):