1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]indolin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI006180
- Name
- 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]indolin-1-yl]prop-2-en-1-one
- Molecular Formula
- C26H27N7O2
- Molecular Weight
- 469.2226231 g/mol
- Structure
-
- IUPAC Name
- 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]indolin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C26H27N7O2/c1-2-23(34)33-15-12-18-6-11-21(16-22(18)33)30-26-28-17-27-25(31-26)29-20-9-7-19(8-10-20)24(35)32-13-4-3-5-14-32/h2,6-11,16-17H,1,3-5,12-15H2,(H2,27,28,29,30,31)
- InChI Key
- NPDZQULEJWBSLS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCc2ccc(Nc3ncnc(Nc4ccc(C(=O)N5CCCCC5)cc4)n3)cc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
469.2226231 g/mol
Computed by RDKit
- logP
-
4.242
Computed by ALOGPS
- logS
-
-6.444
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
103.35 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.