N-[3-[4-[(2-benzyl-1H-benzimidazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006601
- Name
- N-[3-[4-[(2-benzyl-1H-benzimidazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H23N7O
- Molecular Weight
- 485.1964084 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[(2-benzyl-1H-benzimidazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H23N7O/c1-2-26(37)33-20-10-6-9-19(14-20)22-16-30-28-27(22)29(32-17-31-28)34-21-11-12-23-24(15-21)36-25(35-23)13-18-7-4-3-5-8-18/h2-12,14-17H,1,13H2,(H,33,37)(H,35,36)(H2,30,31,32,34)
- InChI Key
- FTYPOENSOIEBPX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5[nH]c(Cc6ccccc6)nc5c4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
485.1964084 g/mol
Computed by RDKit
- logP
-
5.474
Computed by ALOGPS
- logS
-
-5.661
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
111.38 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.