[4-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl] 2-(1-oxoisoindolin-2-yl)-2-phenyl-acetate
Inhibitor information
- CovInDB Inhibitor
- CI006596
- Name
- [4-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl] 2-(1-oxoisoindolin-2-yl)-2-phenyl-acetate
- Molecular Formula
- C48H42N8O4
- Molecular Weight
- 794.3329018 g/mol
- Structure
-
- IUPAC Name
- [4-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-5-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl] 2-(1-oxoisoindolin-2-yl)-2-phenyl-acetate
- InChI
- InChI=1S/C48H42N8O4/c1-3-40(57)51-36-14-9-13-33(28-36)41-42-45(49-30-50-46(42)53-43(41)31-16-20-37(21-17-31)55-26-24-54(2)25-27-55)52-35-18-22-38(23-19-35)60-48(59)44(32-10-5-4-6-11-32)56-29-34-12-7-8-15-39(34)47(56)58/h3-23,28,30,44H,1,24-27,29H2,2H3,(H,51,57)(H2,49,50,52,53)
- InChI Key
- JCPYWYVSOPJWKF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OC(=O)C(c5ccccc5)N5Cc6ccccc6C5=O)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
794.3329018 g/mol
Computed by RDKit
- logP
-
6.941
Computed by ALOGPS
- logS
-
-7.627
Computed by ALOGPS
- Heavy Atom Count
-
60
Computed by RDKit
- Ring Count
-
9
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
135.79 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.