N-[3-[2-(3-acetylanilino)-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007475
- Name
- N-[3-[2-(3-acetylanilino)-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H28N6O3
- Molecular Weight
- 508.2222888 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(3-acetylanilino)-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H28N6O3/c1-3-25(37)31-22-13-8-14-23(16-22)35-27-24(33-26(28(35)38)19-9-5-4-6-10-19)17-30-29(34-27)32-21-12-7-11-20(15-21)18(2)36/h3,7-8,11-17,19H,1,4-6,9-10H2,2H3,(H,31,37)(H,30,32,34)
- InChI Key
- SDDKPSMWCYITGL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(C(C)=O)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
508.2222888 g/mol
Computed by RDKit
- logP
-
4.49
Computed by ALOGPS
- logS
-
-4.75
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
118.87 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.