1-[3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007986
- Name
- 1-[3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C23H24N6O3
- Molecular Weight
- 432.1909886 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C23H24N6O3/c1-2-19(30)28-9-8-15(11-28)27-22-20-18(10-24-21(20)25-14-26-22)23(31)29-12-17(13-29)32-16-6-4-3-5-7-16/h2-7,10,14-15,17H,1,8-9,11-13H2,(H2,24,25,26,27)
- InChI Key
- MHRKXNQCUYRVJR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
432.1909886 g/mol
Computed by RDKit
- logP
-
1.8
Computed by ALOGPS
- logS
-
-3.56
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
103.45 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.