(E)-N-[4-[[1-(benzenesulfonyl)indol-5-yl]amino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003652
- Name
- (E)-N-[4-[[1-(benzenesulfonyl)indol-5-yl]amino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
- Molecular Formula
- C30H30N6O4S
- Molecular Weight
- 570.2 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[[1-(benzenesulfonyl)indol-5-yl]amino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C30H30N6O4S/c1-4-40-28-19-25-24(18-26(28)34-29(37)11-8-15-35(2)3)30(32-20-31-25)33-22-12-13-27-21(17-22)14-16-36(27)41(38,39)23-9-6-5-7-10-23/h5-14,16-20H,4,15H2,1-3H3,(H,34,37)(H,31,32,33)/b11-8+
- InChI Key
- KPSPYNLYPZNCGV-DHZHZOJOSA-N
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
570.2 g/mol
Computed by RDKit
- logP
-
4.24
Computed by ALOGPS
- logS
-
-5.31
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
-
10
Computed by RDKit
- Topological Polar Surface Area
-
118.45 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.