N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006599
- Name
- N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H24N6O
- Molecular Weight
- 484.2011594 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H24N6O/c1-2-27(37)34-23-10-6-9-21(15-23)25-17-31-29-28(25)30(33-19-32-29)35-24-11-12-26-22(16-24)13-14-36(26)18-20-7-4-3-5-8-20/h2-17,19H,1,18H2,(H,34,37)(H2,31,32,33,35)
- InChI Key
- DSSWGWQQJUPPOG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
484.2011594 g/mol
Computed by RDKit
- logP
-
5.789
Computed by ALOGPS
- logS
-
-7.529
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
87.63 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.