(E)-N-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003687
- Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
- Molecular Formula
- C27H26N8O
- Molecular Weight
- 478.22 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C27H26N8O/c1-34(2)12-6-9-26(36)33-25-14-22-23(16-28-25)29-18-30-27(22)32-21-10-11-24-20(13-21)15-31-35(24)17-19-7-4-3-5-8-19/h3-11,13-16,18H,12,17H2,1-2H3,(H,28,33,36)(H,29,30,32)/b9-6+
- InChI Key
- KZVDSZYFRUKCEQ-RMKNXTFCSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
478.22 g/mol
Computed by RDKit
- logP
-
2.95
Computed by ALOGPS
- logS
-
-4.75
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
100.86 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.