N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006604
- Name
- N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H22N6O4
- Molecular Weight
- 530.1702532 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H22N6O4/c1-2-25(37)34-20-7-5-6-18(14-20)24-15-31-27-26(24)28(33-16-32-27)35-19-10-12-21(13-11-19)40-17-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-16H,1,17H2,(H,34,37)(H2,31,32,33,35)
- InChI Key
- VBWQGJTVHGEOPP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCN5C(=O)c6ccccc6C5=O)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
530.1702532 g/mol
Computed by RDKit
- logP
-
4.99
Computed by ALOGPS
- logS
-
-7.796
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
129.31 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.