(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-(diisopropylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003689
- Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-(diisopropylamino)but-2-enamide
- Molecular Formula
- C34H39N7O2
- Molecular Weight
- 577.32 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxy-quinazolin-6-yl]-4-(diisopropylamino)but-2-enamide
- InChI
- InChI=1S/C34H39N7O2/c1-6-43-32-19-29-28(18-30(32)39-33(42)13-10-16-40(23(2)3)24(4)5)34(36-22-35-29)38-27-14-15-31-26(17-27)20-37-41(31)21-25-11-8-7-9-12-25/h7-15,17-20,22-24H,6,16,21H2,1-5H3,(H,39,42)(H,35,36,38)/b13-10+
- InChI Key
- ACNYXAIBELJFSP-JLHYYAGUSA-N
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
577.32 g/mol
Computed by RDKit
- logP
-
5.35
Computed by ALOGPS
- logS
-
-5.4
Computed by ALOGPS
- Heavy Atom Count
-
43
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
-
12
Computed by RDKit
- Topological Polar Surface Area
-
97.2 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.