1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005346
- Name
- 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C31H36N10O3
- Molecular Weight
- 596.297185 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C31H36N10O3/c1-4-27(43)41-11-5-6-23(19-41)44-30-28-24(25-17-33-18-26(32-3)36-25)16-34-29(28)37-31(38-30)35-21-7-9-22(10-8-21)40-14-12-39(13-15-40)20(2)42/h4,7-10,16-18,23H,1,5-6,11-15,19H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m0/s1
- InChI Key
- WPDQGDJJVZFPTQ-QHCPKHFHSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
596.297185 g/mol
Computed by RDKit
- logP
-
4.348
Computed by ALOGPS
- logS
-
-5.154
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
144.5 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.