1-[(3S)-3-[4-amino-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008348
- Name
- 1-[(3S)-3-[4-amino-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H19N7O
- Molecular Weight
- 385.1651082 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[4-amino-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H19N7O/c1-2-17(29)27-8-7-15(11-27)28-21-18(20(22)24-12-25-21)19(26-28)14-9-13-5-3-4-6-16(13)23-10-14/h2-6,9-10,12,15H,1,7-8,11H2,(H2,22,24,25)/t15-/m0/s1
- InChI Key
- SJLAAMAKAKHNLF-HNNXBMFYSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
385.1651082 g/mol
Computed by RDKit
- logP
-
2.12
Computed by ALOGPS
- logS
-
-3.67
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
3
Computed by RDKit
- Topological Polar Surface Area
-
102.82 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.