(E)-N-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003686
- Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
- Molecular Formula
- C29H28N8O
- Molecular Weight
- 504.24 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[(1-benzylindazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
- InChI
- InChI=1S/C29H28N8O/c38-28(9-6-14-36-12-4-5-13-36)35-27-16-24-25(18-30-27)31-20-32-29(24)34-23-10-11-26-22(15-23)17-33-37(26)19-21-7-2-1-3-8-21/h1-3,6-11,15-18,20H,4-5,12-14,19H2,(H,30,35,38)(H,31,32,34)/b9-6+
- InChI Key
- KIMIFWRATWXZEO-RMKNXTFCSA-N
- Canonical SMILES
- O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.24 g/mol
Computed by RDKit
- logP
-
3.52
Computed by ALOGPS
- logS
-
-4.85
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
6
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.