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Tirabrutinib
ID: ALA5285357
Chembl Id: CHEMBL5285357
Max Phase: Preclinical
Molecular Formula: C25H24N6O2
Molecular Weight: 440.51
Associated Items:
Names and Identifiers
Canonical SMILES: CC#CC(=O)N1CC[C@H](N2CN(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Standard InChI: InChI=1S/C25H24N6O2/c1-2-6-22(32)29-14-13-19(15-29)31-17-30(23-24(26)27-16-28-25(23)31)18-9-11-21(12-10-18)33-20-7-4-3-5-8-20/h3-5,7-12,16,19H,13-15,17H2,1H3,(H2,26,27,28)/t19-/m0/s1
Standard InChI Key: ATTKNMWCPOFQHD-IBGZPJMESA-N
Alternative Forms
Associated Targets(Human)
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
TEC Tchem Tyrosine-protein kinase TEC (1891 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 440.51 | Molecular Weight (Monoisotopic): 440.1961 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.08 | CX LogP: 4.06 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.80 |
References
| 1. Liu XJ, Xu-Liu, Pang XJ, -Ying Yuan X, Yu GX, Li YR, Guan YF, Zhang YB, Song J, Zhang QR, Zhang SY.. (2021) Progress in the development of small molecular inhibitors of the Bruton's tyrosine kinase (BTK) as a promising cancer therapy., 47 [PMID:34479103] [10.1016/j.bmc.2021.116358] |
Source
Source(1):