1-[4-[[[5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007994
- Name
- 1-[4-[[[5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C26H30N6O3
- Molecular Weight
- 474.2379388 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[[5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C26H30N6O3/c1-3-22(33)31-9-7-18(8-10-31)12-27-24-23-21(13-28-25(23)30-16-29-24)26(34)32-14-20(15-32)35-19-6-4-5-17(2)11-19/h3-6,11,13,16,18,20H,1,7-10,12,14-15H2,2H3,(H2,27,28,29,30)
- InChI Key
- UXDDDPOOLGYLCN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(C)c5)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
474.2379388 g/mol
Computed by RDKit
- logP
-
2.82
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
7
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.