1-[2-[[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004986
- Name
- 1-[2-[[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C24H25N5O2S
- Molecular Weight
- 447.172896 g/mol
- Structure
-
- IUPAC Name
- 1-[2-[[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C24H25N5O2S/c1-4-20(30)29-7-5-6-16(29)11-28-12-17(21-23(25)26-13-27-24(21)28)19-10-15-8-14(2)9-18(31-3)22(15)32-19/h4,8-10,12-13,16H,1,5-7,11H2,2-3H3,(H2,25,26,27)
- InChI Key
- ANOGFUSUQNPBFF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCCC1Cn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
447.172896 g/mol
Computed by RDKit
- logP
-
4.372
Computed by ALOGPS
- logS
-
-5.933
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
5
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.