N-[4-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004988
- Name
- N-[4-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]prop-2-enamide
- Molecular Formula
- C25H27N5O2S
- Molecular Weight
- 461.1885461 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]prop-2-enamide
- InChI
- InChI=1S/C25H27N5O2S/c1-4-21(31)29-16-5-7-17(8-6-16)30-12-18(22-24(26)27-13-28-25(22)30)20-11-15-9-14(2)10-19(32-3)23(15)33-20/h4,9-13,16-17H,1,5-8H2,2-3H3,(H,29,31)(H2,26,27,28)
- InChI Key
- MQNZARJVRSNEJL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NC1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.1885461 g/mol
Computed by RDKit
- logP
-
4.71
Computed by ALOGPS
- logS
-
-5.87
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
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.