1-[3-[2,4-diamino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004995
- Name
- 1-[3-[2,4-diamino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C23H24N6O2S
- Molecular Weight
- 448.168145 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[2,4-diamino-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C23H24N6O2S/c1-4-18(30)28-6-5-14(10-28)29-11-15(19-21(24)26-23(25)27-22(19)29)17-9-13-7-12(2)8-16(31-3)20(13)32-17/h4,7-9,11,14H,1,5-6,10H2,2-3H3,(H4,24,25,26,27)
- InChI Key
- KORRUNGKDWGDNJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(N)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
448.168145 g/mol
Computed by RDKit
- logP
-
3.744
Computed by ALOGPS
- logS
-
-5.943
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
112.29 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.