1-[3-[4-amino-5-(5,7-dimethoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004981
- Name
- 1-[3-[4-amino-5-(5,7-dimethoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C23H23N5O3S
- Molecular Weight
- 449.1521606 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(5,7-dimethoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C23H23N5O3S/c1-4-19(29)27-6-5-14(10-27)28-11-16(20-22(24)25-12-26-23(20)28)18-8-13-7-15(30-2)9-17(31-3)21(13)32-18/h4,7-9,11-12,14H,1,5-6,10H2,2-3H3,(H2,24,25,26)
- InChI Key
- XJYAEHFIXFRYPU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2cc(-c3cc4cc(OC)cc(OC)c4s3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
449.1521606 g/mol
Computed by RDKit
- logP
-
3.703
Computed by ALOGPS
- logS
-
-5.864
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
5
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
-
95.5 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.