N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI006181
- Name
- N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
- Molecular Formula
- C25H25N7O2
- Molecular Weight
- 455.206973 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
- InChI
- InChI=1S/C25H25N7O2/c1-2-7-22(33)28-20-8-6-9-21(16-20)30-25-27-17-26-24(31-25)29-19-12-10-18(11-13-19)23(34)32-14-4-3-5-15-32/h6,8-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31)
- InChI Key
- HPCGYRCLIOAKIT-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
455.206973 g/mol
Computed by RDKit
- logP
-
4.362
Computed by ALOGPS
- logS
-
-6.495
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
112.14 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.