2-[[5-chloro-2-[4-[4-[(2R)-2-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007328
- Name
- 2-[[5-chloro-2-[4-[4-[(2R)-2-(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-[(2R)-2-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C28H31ClN8O3/c1-4-24(38)32-18(2)27(40)37-15-13-36(14-16-37)20-11-9-19(10-12-20)33-28-31-17-22(29)25(35-28)34-23-8-6-5-7-21(23)26(39)30-3/h4-12,17-18H,1,13-16H2,2-3H3,(H,30,39)(H,32,38)(H2,31,33,34,35)/t18-/m1/s1
- InChI Key
- SQMGCXJZSMCVHC-GOSISDBHSA-N
- Canonical SMILES
- C=CC(=O)N[C@H](C)C(=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
-
3.73
Computed by ALOGPS
- logS
-
-4.48
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
-
9
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.