N-[3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001445
- Name
- N-[3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
- Molecular Formula
- C22H18ClN5O2
- Molecular Weight
- 419.9 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H18ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h3-12,24H,1H2,2H3,(H,26,29)(H,25,27,28)
- InChI Key
- WIISKNAPHJLZGS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
419.9 g/mol
Computed by RDKit
- logP
-
4.3
Computed by ALOGPS
- logS
-
-5.09
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
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
-
91.93 Å2
Computed by RDKit
3D Structure
  Show Warhead
targets
Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.