N-[3-[2-[3-(2-amino-2-oxo-ethoxy)anilino]-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007473
- Name
- N-[3-[2-[3-(2-amino-2-oxo-ethoxy)anilino]-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H29N7O4
- Molecular Weight
- 539.2281024 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[3-(2-amino-2-oxo-ethoxy)anilino]-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H29N7O4/c1-2-25(38)32-19-10-6-12-21(14-19)36-27-23(34-26(28(36)39)18-8-4-3-5-9-18)16-31-29(35-27)33-20-11-7-13-22(15-20)40-17-24(30)37/h2,6-7,10-16,18H,1,3-5,8-9,17H2,(H2,30,37)(H,32,38)(H,31,33,35)
- InChI Key
- YKPCBCRAIPSEPN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(N)=O)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
539.2281024 g/mol
Computed by RDKit
- logP
-
3.14
Computed by ALOGPS
- logS
-
-4.42
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
154.12 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.