N-methyl-2-[[2-[4-[4-[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007333
- Name
- N-methyl-2-[[2-[4-[4-[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
- Molecular Formula
- C30H33F3N8O3
- Molecular Weight
- 610.2627716 g/mol
- Structure
-
- IUPAC Name
- N-methyl-2-[[2-[4-[4-[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
- InChI
- InChI=1S/C30H33F3N8O3/c1-5-25(42)39(4)19(2)28(44)41-16-14-40(15-17-41)21-12-10-20(11-13-21)36-29-35-18-23(30(31,32)33)26(38-29)37-24-9-7-6-8-22(24)27(43)34-3/h5-13,18-19H,1,14-17H2,2-4H3,(H,34,43)(H2,35,36,37,38)/t19-/m0/s1
- InChI Key
- DPEPSBHUOMPBHB-IBGZPJMESA-N
- Canonical SMILES
- C=CC(=O)N(C)[C@@H](C)C(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
610.2627716 g/mol
Computed by RDKit
- logP
-
4.36
Computed by ALOGPS
- logS
-
-4.55
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
122.8 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.