N-[3-[4-[4-cyclopropyl-2-(3-hydroxypropyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003910
- Name
- N-[3-[4-[4-cyclopropyl-2-(3-hydroxypropyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H25N5O2
- Molecular Weight
- 427.2 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[4-cyclopropyl-2-(3-hydroxypropyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H25N5O2/c1-2-21(32)28-17-6-3-5-16(13-17)19-14-27-25-22(19)18(10-11-26-25)24-23(15-8-9-15)29-20(30-24)7-4-12-31/h2-3,5-6,10-11,13-15,31H,1,4,7-9,12H2,(H,26,27)(H,28,32)(H,29,30)
- InChI Key
- FLBBDHBRGIBBKG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C4CC4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.2 g/mol
Computed by RDKit
- logP
-
3.83
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
106.69 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.