2-bromo-N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
Inhibitor information
- CovInDB Inhibitor
- CI006879
- Name
- 2-bromo-N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
- Molecular Formula
- C15H13BrN4O
- Molecular Weight
- 344.0272731 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
- InChI
- InChI=1S/C15H13BrN4O/c1-9(16)15(21)20-11-4-2-3-10(7-11)13-12-5-6-17-14(12)19-8-18-13/h2-9H,1H3,(H,20,21)(H,17,18,19)
- InChI Key
- ZOOBGGMBNZCDLL-UHFFFAOYSA-N
- Canonical SMILES
- CC(Br)C(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
344.0272731 g/mol
Computed by RDKit
- logP
-
2.71
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
70.67 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.