1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004993
- Name
- 1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one
- Molecular Formula
- C23H21N5O2S
- Molecular Weight
- 431.1415959 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one
- InChI
- InChI=1S/C23H21N5O2S/c1-4-19(29)27-6-5-15(10-27)28-11-16(20-22(24)25-12-26-23(20)28)18-9-14-7-13(2)8-17(30-3)21(14)31-18/h1,7-9,11-12,15H,5-6,10H2,2-3H3,(H2,24,25,26)
- InChI Key
- YSMBBAKJHNAZTO-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
431.1415959 g/mol
Computed by RDKit
- logP
-
4.034
Computed by ALOGPS
- logS
-
-6.237
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
86.27 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.