(E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003665
- Name
- (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
- Molecular Formula
- C28H30N8O
- Molecular Weight
- 494.25 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
- InChI
- InChI=1S/C28H30N8O/c1-35-13-15-36(16-14-35)12-4-6-27(37)34-26-18-24-25(19-30-26)31-20-32-28(24)33-22-9-7-21(8-10-22)17-23-5-2-3-11-29-23/h2-11,18-20H,12-17H2,1H3,(H,30,34,37)(H,31,32,33)/b6-4+
- InChI Key
- NBXCNCMWLZADMG-GQCTYLIASA-N
- Canonical SMILES
- CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(Cc5ccccn5)cc4)ncnc3cn2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
494.25 g/mol
Computed by RDKit
- logP
-
3.12
Computed by ALOGPS
- logS
-
-4.46
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
99.17 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.