1-[6-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001447
- Name
- 1-[6-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
- Molecular Formula
- C24H20ClN5O2
- Molecular Weight
- 445.9 g/mol
- Structure
-
- IUPAC Name
- 1-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-indolin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C24H20ClN5O2/c1-3-22(31)30-9-8-14-10-21(32-2)19(11-20(14)30)28-24-27-13-17(25)23(29-24)16-12-26-18-7-5-4-6-15(16)18/h3-7,10-13,26H,1,8-9H2,2H3,(H,27,28,29)
- InChI Key
- FHGXREVAXMGQHY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
445.9 g/mol
Computed by RDKit
- logP
-
4.83
Computed by ALOGPS
- logS
-
-4.95
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
83.14 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.