2-chloro-N-[3-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008391
- Name
- 2-chloro-N-[3-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C22H20ClN5O2
- Molecular Weight
- 421.1305526 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C22H20ClN5O2/c23-12-21(29)28-16-4-3-5-17(10-16)30-22-11-20(26-14-27-22)24-9-8-15-13-25-19-7-2-1-6-18(15)19/h1-7,10-11,13-14,25H,8-9,12H2,(H,28,29)(H,24,26,27)
- InChI Key
- CRNDUXDLRREQFG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCCc3c[nH]c4ccccc34)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
421.1305526 g/mol
Computed by RDKit
- logP
-
4.11
Computed by ALOGPS
- logS
-
-5.26
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
91.93 Å2
Computed by RDKit
3D Structure
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.