1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9H-purin-6-yl]amino]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002948
- Name
- 1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9H-purin-6-yl]amino]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C24H31N9O
- Molecular Weight
- 461.27 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9H-purin-6-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C24H31N9O/c1-3-20(34)33-10-4-5-18(15-33)27-23-21-22(26-16-25-21)29-24(30-23)28-17-6-8-19(9-7-17)32-13-11-31(2)12-14-32/h3,6-9,16,18H,1,4-5,10-15H2,2H3,(H3,25,26,27,28,29,30)
- InChI Key
- UDACCZAUJRUDES-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.27 g/mol
Computed by RDKit
- logP
-
2.94
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
105.31 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.