N-[2-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004987
- Name
- N-[2-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]prop-2-enamide
- Molecular Formula
- C21H21N5O2S
- Molecular Weight
- 407.1415959 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]prop-2-enamide
- InChI
- InChI=1S/C21H21N5O2S/c1-4-17(27)23-5-6-26-10-14(18-20(22)24-11-25-21(18)26)16-9-13-7-12(2)8-15(28-3)19(13)29-16/h4,7-11H,1,5-6H2,2-3H3,(H,23,27)(H2,22,24,25)
- InChI Key
- MLGMVEAIWOTYGF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
407.1415959 g/mol
Computed by RDKit
- logP
-
3.521
Computed by ALOGPS
- logS
-
-4.834
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
95.06 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.