1-[3-[4-amino-2-chloro-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
- CI004997
- Name
- 1-[3-[4-amino-2-chloro-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
- C22H20ClN5O2S
- Molecular Weight
- 453.1026236 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-2-chloro-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/C22H20ClN5O2S/c1-4-17(29)27-8-13(9-27)28-10-14(18-20(24)25-22(23)26-21(18)28)16-7-12-5-11(2)6-15(30-3)19(12)31-16/h4-7,10,13H,1,8-9H2,2-3H3,(H2,24,25,26)
- InChI Key
- KOCCHFAIPYNBNH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(Cl)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
453.1026236 g/mol
Computed by RDKit
- logP
-
4.531
Computed by ALOGPS
- logS
-
-6.532
Computed by ALOGPS
- Heavy Atom Count
-
31
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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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.