N-[3-[2-[3-Amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001919
- Name
- N-[3-[2-[3-Amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H29N9O
- Molecular Weight
- 519.6 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[3-amino-6-[1-(1-methyl-4-piperidyl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39)
- InChI Key
- OGPNYMLUGVWOAK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
- Cocrystal structures
- 4V0G
Calculated Properties
- Molecular Weight
-
519.6 g/mol
Computed by RDKit
- logP
-
3.66
Computed by ALOGPS
- logS
-
-3.95
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
119.78 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.