2-[[5-chloro-2-[4-[4-[3-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007325
- Name
- 2-[[5-chloro-2-[4-[4-[3-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C28H31ClN8O3
- Molecular Weight
- 562.2207645 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[3-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C28H31ClN8O3/c1-3-24(38)31-13-12-25(39)37-16-14-36(15-17-37)20-10-8-19(9-11-20)33-28-32-18-22(29)26(35-28)34-23-7-5-4-6-21(23)27(40)30-2/h3-11,18H,1,12-17H2,2H3,(H,30,40)(H,31,38)(H2,32,33,34,35)
- InChI Key
- IAAATPFEYVRMDK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
562.2207645 g/mol
Computed by RDKit
- logP
-
3.6
Computed by ALOGPS
- logS
-
-4.46
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
131.59 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.