2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007326
- Name
- 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C29H33ClN8O3
- Molecular Weight
- 576.2364146 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C29H33ClN8O3/c1-3-25(39)32-14-6-9-26(40)38-17-15-37(16-18-38)21-12-10-20(11-13-21)34-29-33-19-23(30)27(36-29)35-24-8-5-4-7-22(24)28(41)31-2/h3-5,7-8,10-13,19H,1,6,9,14-18H2,2H3,(H,31,41)(H,32,39)(H2,33,34,35,36)
- InChI Key
- DAHMGMVZHDSSPB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCCC(=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
-
576.2364146 g/mol
Computed by RDKit
- logP
-
3.9
Computed by ALOGPS
- logS
-
-4.5
Computed by ALOGPS
- Heavy Atom Count
-
41
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
-
11
Computed by RDKit
- Topological Polar Surface Area
-
131.59 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.