6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004448
- Name
- 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
- Molecular Formula
- C27H34N6O2
- Molecular Weight
- 474.27 g/mol
- Structure
-
- IUPAC Name
- 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
- InChI
- InChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/m1/s1
- InChI Key
- QHTCBKSTMRXBEA-JOCHJYFZSA-N
- Canonical SMILES
- C=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
474.27 g/mol
Computed by RDKit
- logP
-
3.65
Computed by ALOGPS
- logS
-
-3.97
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
103.59 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.