1-[3-[4-amino-5-(benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004975
- Name
- 1-[3-[4-amino-5-(benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C20H17N5OS
- Molecular Weight
- 375.1153812 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C20H17N5OS/c1-2-17(26)24-8-13(9-24)25-10-14(18-19(21)22-11-23-20(18)25)16-7-12-5-3-4-6-15(12)27-16/h2-7,10-11,13H,1,8-9H2,(H2,21,22,23)
- InChI Key
- HLRISBLSHWIQBN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CC(n2cc(-c3cc4ccccc4s3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
375.1153812 g/mol
Computed by RDKit
- logP
-
3.338
Computed by ALOGPS
- logS
-
-5.151
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
77.04 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.