1-[3-[5-(7-methoxy-5-methyl-benzothiophen-2-yl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004994
- Name
- 1-[3-[5-(7-methoxy-5-methyl-benzothiophen-2-yl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C24H25N5O2S
- Molecular Weight
- 447.172896 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[5-(7-methoxy-5-methyl-benzothiophen-2-yl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C24H25N5O2S/c1-5-20(30)28-7-6-16(11-28)29-12-17(21-23(25-3)26-13-27-24(21)29)19-10-15-8-14(2)9-18(31-4)22(15)32-19/h5,8-10,12-13,16H,1,6-7,11H2,2-4H3,(H,25,26,27)
- InChI Key
- KSJXHYQHYJPCLP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(NC)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
447.172896 g/mol
Computed by RDKit
- logP
-
4.572
Computed by ALOGPS
- logS
-
-6.096
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
-
72.28 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.