1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-9H-purin-6-yl]amino]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002949
- Name
- 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-9H-purin-6-yl]amino]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H31N9O2
- Molecular Weight
- 489.26 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-9H-purin-6-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H31N9O2/c1-3-20(35)34-10-4-5-19(15-34)28-23-21-22(27-16-26-21)30-25(31-23)29-18-8-6-17(7-9-18)24(36)33-13-11-32(2)12-14-33/h3,6-9,16,19H,1,4-5,10-15H2,2H3,(H3,26,27,28,29,30,31)
- InChI Key
- ZKJPWJYKCZZDMZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
489.26 g/mol
Computed by RDKit
- logP
-
2.38
Computed by ALOGPS
- logS
-
-4.11
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
122.38 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.