(E)-1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008342
- Name
- (E)-1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
- Molecular Formula
- C24H27N7O3
- Molecular Weight
- 461.2175377 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
- InChI
- InChI=1S/C24H27N7O3/c1-29(2)9-5-6-21(32)30-13-17(14-30)31-24-22(23(25)26-15-27-24)20(28-31)8-7-16-10-18(33-3)12-19(11-16)34-4/h5-6,10-12,15,17H,9,13-14H2,1-4H3,(H2,25,26,27)/b6-5+
- InChI Key
- HBIDSBZKIOZROC-AATRIKPKSA-N
- Canonical SMILES
- COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.2175377 g/mol
Computed by RDKit
- logP
-
1.52
Computed by ALOGPS
- logS
-
-4.23
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
111.63 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.