2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-(1-prop-2-enoyl-4-piperidyl)pteridin-7-one
Inhibitor information
- CovInDB Inhibitor
- CI007480
- Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-(1-prop-2-enoyl-4-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-(1-prop-2-enoyl-4-piperidyl)pteridin-7-one
- InChI
- InChI=1S/C26H32N8O3/c1-4-23(35)33-9-7-18(8-10-33)34-24(36)17-27-21-16-28-26(30-25(21)34)29-20-6-5-19(15-22(20)37-3)32-13-11-31(2)12-14-32/h4-6,15-18H,1,7-14H2,2-3H3,(H,28,29,30)
- InChI Key
- UMNAOSDOMDDFJY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.2597369 g/mol
Computed by RDKit
- logP
-
2.3
Computed by ALOGPS
- logS
-
-3.56
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.