2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007312
- Name
- 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C31H35ClN8O4
- Molecular Weight
- 618.2469793 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C31H35ClN8O4/c1-3-26(41)34-15-7-6-10-27(42)39-16-18-40(19-17-39)30(44)21-11-13-22(14-12-21)36-31-35-20-24(32)28(38-31)37-25-9-5-4-8-23(25)29(43)33-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,33,43)(H,34,41)(H2,35,36,37,38)
- InChI Key
- SIMLALVPUCTQJD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
618.2469793 g/mol
Computed by RDKit
- logP
-
3.48
Computed by ALOGPS
- logS
-
-4.52
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
-
4
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
148.66 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.