1-[(3R,4R)-3-[[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI001348
Name
1-[(3R,4R)-3-[[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
Molecular Formula
C18H19ClFN7O2
Molecular Weight
419.8 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoro-pyrrolidin-1-yl]prop-2-en-1-one
InChI
InChI=1S/C18H19ClFN7O2/c1-3-14(28)27-6-10(13(20)8-27)9-29-17-15-12(19)5-21-16(15)24-18(25-17)23-11-4-22-26(2)7-11/h3-5,7,10,13H,1,6,8-9H2,2H3,(H2,21,23,24,25)/t10-,13+/m1/s1
InChI Key
FESKVIPHVGGMNZ-MFKMUULPSA-N
Canonical SMILES
C=CC(=O)N1C[C@H](F)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

419.8 g/mol

Computed by RDKit

logP

2.78

Computed by ALOGPS

logS

-3.35

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

100.96 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC1273542

Similarity Score: 0.82

ZC1274601

Similarity Score: 0.82



Similar Natural compounds

No similar natural compounds found for this inhibitor.