4-[[4-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006195
- Name
- 4-[[4-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]-N-(2-pyridyl)benzamide
- Molecular Formula
- C24H20N8O2
- Molecular Weight
- 452.1709219 g/mol
- Structure
-
- IUPAC Name
- 4-[[4-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C24H20N8O2/c1-2-21(33)28-18-6-5-7-19(14-18)30-24-27-15-26-23(32-24)29-17-11-9-16(10-12-17)22(34)31-20-8-3-4-13-25-20/h2-15H,1H2,(H,28,33)(H,25,31,34)(H2,26,27,29,30,32)
- InChI Key
- HUWUBNOASTXXPG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)Nc4ccccn4)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
452.1709219 g/mol
Computed by RDKit
- logP
-
4.039
Computed by ALOGPS
- logS
-
-6.177
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
133.82 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.