1-[(3S)-3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008349
- Name
- 1-[(3S)-3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C20H22N6O3
- Molecular Weight
- 394.1753386 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C20H22N6O3/c1-4-16(27)25-6-5-13(10-25)26-20-17(19(21)22-11-23-20)18(24-26)12-7-14(28-2)9-15(8-12)29-3/h4,7-9,11,13H,1,5-6,10H2,2-3H3,(H2,21,22,23)/t13-/m0/s1
- InChI Key
- UIIMEJDKBXGCCI-ZDUSSCGKSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](n2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
394.1753386 g/mol
Computed by RDKit
- logP
-
1.64
Computed by ALOGPS
- logS
-
-3.19
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
108.39 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.