4-[[7-methoxy-6-(4-methoxybut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006248
- Name
- 4-[[7-methoxy-6-(4-methoxybut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C27H22N4O5
- Molecular Weight
- 482.1590198 g/mol
- Structure
-
- IUPAC Name
- 4-[[7-methoxy-6-(4-methoxybut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C27H22N4O5/c1-34-15-5-7-26(32)30-22-16-20-21(17-24(22)35-2)28-14-12-23(20)36-19-10-8-18(9-11-19)27(33)31-25-6-3-4-13-29-25/h3-4,6,8-14,16-17H,15H2,1-2H3,(H,30,32)(H,29,31,33)
- InChI Key
- LALIRRMNYUKDAI-UHFFFAOYSA-N
- Canonical SMILES
- COCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
482.1590198 g/mol
Computed by RDKit
- logP
-
3.671
Computed by ALOGPS
- logS
-
-7.368
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
111.67 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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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.