(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-5-fluoro-2-methyl-phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007044
- Name
- (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-5-fluoro-2-methyl-phenyl]but-2-enamide
- Molecular Formula
- C28H28ClFN6O
- Molecular Weight
- 518.1997154 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-5-fluoro-2-methyl-phenyl]but-2-enamide
- InChI
- InChI=1S/C28H28ClFN6O/c1-3-7-26(37)34-24-13-22(30)25(12-17(24)2)36-11-6-8-18(16-36)33-28-32-15-21(29)27(35-28)20-14-31-23-10-5-4-9-19(20)23/h3-5,7,9-10,12-15,18,31H,6,8,11,16H2,1-2H3,(H,34,37)(H,32,33,35)/b7-3+/t18-/m1/s1
- InChI Key
- WSLTZZHASKFYOG-NTSMAEHXSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
518.1997154 g/mol
Computed by RDKit
- logP
-
5.87
Computed by ALOGPS
- logS
-
-5.24
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
85.94 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.