N-[3-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006600
- Name
- N-[3-[4-[(1-benzylindazol-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-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H23N7O/c1-2-26(37)34-22-10-6-9-20(13-22)24-16-30-28-27(24)29(32-18-31-28)35-23-11-12-25-21(14-23)15-33-36(25)17-19-7-4-3-5-8-19/h2-16,18H,1,17H2,(H,34,37)(H2,30,31,32,35)
- InChI Key
- LHTLRFBWZSNCGA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)c1
- Cocrystal structures
- 6TFU
Calculated Properties
- Molecular Weight
-
485.1964084 g/mol
Computed by RDKit
- logP
-
5.508
Computed by ALOGPS
- logS
-
-7.384
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
100.52 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.