N-[3-[4-[4-(4-fluorophenyl)-2-phenyl-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003850
- Name
- N-[3-[4-[4-(4-fluorophenyl)-2-phenyl-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
- Molecular Formula
- C31H22FN5O
- Molecular Weight
- 499.18 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[4-(4-fluorophenyl)-2-phenyl-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C31H22FN5O/c1-2-26(38)35-23-10-6-9-21(17-23)25-18-34-31-27(25)24(15-16-33-31)29-28(19-11-13-22(32)14-12-19)36-30(37-29)20-7-4-3-5-8-20/h2-18H,1H2,(H,33,34)(H,35,38)(H,36,37)
- InChI Key
- KWUKSDIUXPBEQQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
499.18 g/mol
Computed by RDKit
- logP
-
6.18
Computed by ALOGPS
- logS
-
-5.62
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
86.46 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.