Ibrutinib
Inhibitor information
- CovInDB Inhibitor
- CI000729
- Name
- Ibrutinib
- Molecular Formula
- C25H24N6O2
- Molecular Weight
- 440.5 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
- InChI Key
- XYFPWWZEPKGCCK-GOSISDBHSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Cocrystal structures
- 5P9J 5YU9 6YG2
Calculated Properties
- Molecular Weight
-
440.5 g/mol
Computed by RDKit
- logP
-
2.76
Computed by ALOGPS
- logS
-
-4.34
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
99.16 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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bioactivity
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ADMET
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reactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.