N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI004399
- Name
- N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
- Molecular Formula
- C26H29N7O4
- Molecular Weight
- 503.23 g/mol
- Structure
-
- IUPAC Name
- N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
- InChI
- InChI=1S/C26H29N7O4/c1-5-23(34)28-18-9-8-10-19(16-18)29-26(36)32-22-13-14-27-25(31-22)30-20-12-11-17(15-21(20)37-4)24(35)33(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3,(H,28,34)(H3,27,29,30,31,32,36)
- InChI Key
- UXXAXUKFKIABIY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N(CC)CC)cc3OC)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
503.23 g/mol
Computed by RDKit
- logP
-
3.11
Computed by ALOGPS
- logS
-
-4.54
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
137.58 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.