3-(dimethylamino)propyl(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI002403
- Name
- 3-(dimethylamino)propyl(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoate
- Molecular Formula
- C23H24BrN5O3
- Molecular Weight
- 497.11 g/mol
- Structure
-
- IUPAC Name
- 3-(dimethylamino)propyl(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoate
- InChI
- InChI=1S/C23H24BrN5O3/c1-29(2)11-4-12-32-22(31)10-9-21(30)27-18-7-8-20-19(14-18)23(26-15-25-20)28-17-6-3-5-16(24)13-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,27,30)(H,25,26,28)/b10-9+
- InChI Key
- BBIKEXVBWCYZFP-MDZDMXLPSA-N
- Canonical SMILES
- CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
497.11 g/mol
Computed by RDKit
- logP
-
4.14
Computed by ALOGPS
- logS
-
-4.83
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
96.45 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.