(E)-N-[7-ethoxy-4-[4-(2-pyridylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003669
- Name
- (E)-N-[7-ethoxy-4-[4-(2-pyridylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
- Molecular Formula
- C31H35N7O3
- Molecular Weight
- 553.28 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[7-ethoxy-4-[4-(2-pyridylmethoxy)anilino]quinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
- InChI
- InChI=1S/C31H35N7O3/c1-3-40-29-20-27-26(19-28(29)36-30(39)8-6-14-38-17-15-37(2)16-18-38)31(34-22-33-27)35-23-9-11-25(12-10-23)41-21-24-7-4-5-13-32-24/h4-13,19-20,22H,3,14-18,21H2,1-2H3,(H,36,39)(H,33,34,35)/b8-6+
- InChI Key
- JGLZFCYSDWVBJK-SOFGYWHQSA-N
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
553.28 g/mol
Computed by RDKit
- logP
-
3.94
Computed by ALOGPS
- logS
-
-4.52
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
104.74 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.