(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholinopropyl)but-2-enediamide
Inhibitor information
- CovInDB Inhibitor
- CI002395
- Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholinopropyl)but-2-enediamide
- Molecular Formula
- C24H26BrN7O3
- Molecular Weight
- 539.13 g/mol
- Structure
-
- IUPAC Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholinopropyl)but-2-enediamide
- InChI
- InChI=1S/C24H26BrN7O3/c25-17-3-1-4-18(13-17)30-24-19-14-21(27-15-20(19)28-16-29-24)31-23(34)6-5-22(33)26-7-2-8-32-9-11-35-12-10-32/h1,3-6,13-16H,2,7-12H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
- InChI Key
- JPHMUYSWHKPNKF-AATRIKPKSA-N
- Canonical SMILES
- O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
539.13 g/mol
Computed by RDKit
- logP
-
2.8
Computed by ALOGPS
- logS
-
-4.49
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
121.37 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.