1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004983
- Name
- 1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C22H21N5O2S
- Molecular Weight
- 419.1415959 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C22H21N5O2S/c1-4-18(28)26-8-14(9-26)27-10-15(19-21(23)24-11-25-22(19)27)17-7-13-5-12(2)6-16(29-3)20(13)30-17/h4-7,10-11,14H,1,8-9H2,2-3H3,(H2,23,24,25)
- InChI Key
- HMJWDRNCIBKVLK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
419.1415959 g/mol
Computed by RDKit
- logP
-
3.915
Computed by ALOGPS
- logS
-
-5.775
Computed by ALOGPS
- Heavy Atom Count
-
30
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
-
4
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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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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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.