1-[3-[4-amino-5-(6-methoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004978
- Name
- 1-[3-[4-amino-5-(6-methoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H19N5O2S
- Molecular Weight
- 405.1259458 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(6-methoxybenzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H19N5O2S/c1-3-18(27)25-8-13(9-25)26-10-15(19-20(22)23-11-24-21(19)26)17-6-12-4-5-14(28-2)7-16(12)29-17/h3-7,10-11,13H,1,8-9H2,2H3,(H2,22,23,24)
- InChI Key
- SXXLGVGHYVRIAF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CC(n2cc(-c3cc4ccc(OC)cc4s3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
405.1259458 g/mol
Computed by RDKit
- logP
-
3.483
Computed by ALOGPS
- logS
-
-5.464
Computed by ALOGPS
- Heavy Atom Count
-
29
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.