1-[4-hydroxy-4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007990
- Name
- 1-[4-hydroxy-4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H28N6O4
- Molecular Weight
- 476.2172034 g/mol
- Structure
-
- IUPAC Name
- 1-[4-hydroxy-4-[[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H28N6O4/c1-2-20(32)30-10-8-25(34,9-11-30)15-27-23-21-19(12-26-22(21)28-16-29-23)24(33)31-13-18(14-31)35-17-6-4-3-5-7-17/h2-7,12,16,18,34H,1,8-11,13-15H2,(H2,26,27,28,29)
- InChI Key
- OJGJAZFMPWHHNI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(O)(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
476.2172034 g/mol
Computed by RDKit
- logP
-
1.44
Computed by ALOGPS
- logS
-
-3.24
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
123.68 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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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.