N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[2-(1-oxoisoindolin-2-yl)-2-phenyl-acetyl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006595
Name
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[2-(1-oxoisoindolin-2-yl)-2-phenyl-acetyl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Molecular Formula
C48H43N9O3
Molecular Weight
793.3488862 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[2-(1-oxoisoindolin-2-yl)-2-phenyl-acetyl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C48H43N9O3/c1-3-40(58)51-37-14-9-13-33(28-37)41-42-45(49-30-50-46(42)54-43(41)31-16-22-38(23-17-31)56-26-24-55(2)25-27-56)52-35-18-20-36(21-19-35)53-47(59)44(32-10-5-4-6-11-32)57-29-34-12-7-8-15-39(34)48(57)60/h3-23,28,30,44H,1,24-27,29H2,2H3,(H,51,58)(H,53,59)(H2,49,50,52,54)
InChI Key
ZVDWZJCNOLVONI-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(NC(=O)C(c5ccccc5)N5Cc6ccccc6C5=O)cc4)c23)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

793.3488862 g/mol

Computed by RDKit

logP

6.853

Computed by ALOGPS

logS

-7.399

Computed by ALOGPS

Heavy Atom Count

60

Computed by RDKit

Ring Count

9

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

138.59 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.