(E)-1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004992
- Name
- (E)-1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
- Molecular Formula
- C26H30N6O2S
- Molecular Weight
- 490.2150952 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
- InChI
- InChI=1S/C26H30N6O2S/c1-16-10-17-12-21(35-24(17)20(11-16)34-4)19-14-32(26-23(19)25(27)28-15-29-26)18-7-9-31(13-18)22(33)6-5-8-30(2)3/h5-6,10-12,14-15,18H,7-9,13H2,1-4H3,(H2,27,28,29)/b6-5+
- InChI Key
- JKWPSZWWCDRXFP-AATRIKPKSA-N
- Canonical SMILES
- COc1cc(C)cc2cc(-c3cn(C4CCN(C(=O)/C=C/CN(C)C)C4)c4ncnc(N)c34)sc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
490.2150952 g/mol
Computed by RDKit
- logP
-
3.859
Computed by ALOGPS
- logS
-
-4.469
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
89.51 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.