4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI004563
- Name
- 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide
- Molecular Formula
- C31H30N8O2
- Molecular Weight
- 546.25 g/mol
- Structure
-
- IUPAC Name
- 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C31H30N8O2/c1-38(2)15-5-8-30(40)35-24-12-9-21(10-13-24)31(41)36-26-7-4-6-25(17-26)34-29-18-28(32-20-33-29)22-11-14-27-23(16-22)19-39(3)37-27/h4-14,16-20H,15H2,1-3H3,(H,35,40)(H,36,41)(H,32,33,34)/b8-5+
- InChI Key
- PZCJVFWKOFSFBK-VMPITWQZSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5nn(C)cc5c4)ncn3)c2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
546.25 g/mol
Computed by RDKit
- logP
-
4.01
Computed by ALOGPS
- logS
-
-4.91
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
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
-
117.07 Å2
Computed by RDKit
3D Structure
Show Warhead
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.