4-[[7-methoxy-6-(5-morpholinopent-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006249
- Name
- 4-[[7-methoxy-6-(5-morpholinopent-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C31H29N5O5
- Molecular Weight
- 551.216869 g/mol
- Structure
-
- IUPAC Name
- 4-[[7-methoxy-6-(5-morpholinopent-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C31H29N5O5/c1-39-28-21-25-24(20-26(28)34-30(37)7-3-5-15-36-16-18-40-19-17-36)27(12-14-32-25)41-23-10-8-22(9-11-23)31(38)35-29-6-2-4-13-33-29/h2,4,6,8-14,20-21H,5,15-19H2,1H3,(H,34,37)(H,33,35,38)
- InChI Key
- KPZGJWPPVXZLDN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
551.216869 g/mol
Computed by RDKit
- logP
-
3.845
Computed by ALOGPS
- logS
-
-6.158
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
114.91 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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ADMET
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reactivity
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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.