1-[4-[[[5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007995
- Name
- 1-[4-[[[5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H27ClN6O3
- Molecular Weight
- 494.1833164 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[[5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H27ClN6O3/c1-2-21(33)31-8-6-16(7-9-31)11-27-23-22-20(12-28-24(22)30-15-29-23)25(34)32-13-19(14-32)35-18-5-3-4-17(26)10-18/h2-5,10,12,15-16,19H,1,6-9,11,13-14H2,(H2,27,28,29,30)
- InChI Key
- VEHPOHXRIDOYAC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(Cl)c5)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
494.1833164 g/mol
Computed by RDKit
- logP
-
3.13
Computed by ALOGPS
- logS
-
-3.97
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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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.