2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoyl-3-piperidyl]pteridin-7-one
Inhibitor information
- CovInDB Inhibitor
- CI007478
- Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoyl-3-piperidyl]pteridin-7-one
- Molecular Formula
- C26H32N8O3
- Molecular Weight
- 504.2597369 g/mol
- Structure
-
- IUPAC Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoyl-3-piperidyl]pteridin-7-one
- InChI
- InChI=1S/C26H32N8O3/c1-4-23(35)33-9-5-6-19(17-33)34-24(36)16-27-21-15-28-26(30-25(21)34)29-20-8-7-18(14-22(20)37-3)32-12-10-31(2)11-13-32/h4,7-8,14-16,19H,1,5-6,9-13,17H2,2-3H3,(H,28,29,30)/t19-/m0/s1
- InChI Key
- NRCHBBREXXOGQF-IBGZPJMESA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.2597369 g/mol
Computed by RDKit
- logP
-
2.34
Computed by ALOGPS
- logS
-
-3.58
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
108.72 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.