N-[3-[[4-[4-(6-methyl-3-pyridyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006190
- Name
- N-[3-[[4-[4-(6-methyl-3-pyridyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C24H21N7O
- Molecular Weight
- 423.1807583 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[4-[4-(6-methyl-3-pyridyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C24H21N7O/c1-3-22(32)28-20-5-4-6-21(13-20)30-24-27-15-26-23(31-24)29-19-11-9-17(10-12-19)18-8-7-16(2)25-14-18/h3-15H,1H2,2H3,(H,28,32)(H2,26,27,29,30,31)
- InChI Key
- YQNIOUPCYZLZHJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(-c4ccc(C)nc4)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
423.1807583 g/mol
Computed by RDKit
- logP
-
4.706
Computed by ALOGPS
- logS
-
-5.534
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
7
Computed by RDKit
- Topological Polar Surface Area
-
104.72 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.