N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007037
- Name
- N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridyl]prop-2-enamide
- Molecular Formula
- C26H24ClN7O2
- Molecular Weight
- 501.1680007 g/mol
- Structure
-
- IUPAC Name
- N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C26H24ClN7O2/c1-2-23(35)31-16-9-10-22(28-12-16)25(36)34-11-5-6-17(15-34)32-26-30-14-20(27)24(33-26)19-13-29-21-8-4-3-7-18(19)21/h2-4,7-10,12-14,17,29H,1,5-6,11,15H2,(H,31,35)(H,30,32,33)/t17-/m1/s1
- InChI Key
- RVJLYMOGPFRCQZ-QGZVFWFLSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
501.1680007 g/mol
Computed by RDKit
- logP
-
3.97
Computed by ALOGPS
- logS
-
-4.79
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
115.9 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.