2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one
Inhibitor information
- CovInDB Inhibitor
- CI007476
- Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one
- Molecular Formula
- C25H30N8O3
- Molecular Weight
- 490.2440868 g/mol
- Structure
-
- IUPAC Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one
- InChI
- InChI=1S/C25H30N8O3/c1-4-22(34)32-8-7-18(16-32)33-23(35)15-26-20-14-27-25(29-24(20)33)28-19-6-5-17(13-21(19)36-3)31-11-9-30(2)10-12-31/h4-6,13-15,18H,1,7-12,16H2,2-3H3,(H,27,28,29)/t18-/m0/s1
- InChI Key
- BNGKHAKPSWVGNP-SFHVURJKSA-N
- Canonical SMILES
- C=CC(=O)N1CC[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
-
490.2440868 g/mol
Computed by RDKit
- logP
-
2.06
Computed by ALOGPS
- logS
-
-3.45
Computed by ALOGPS
- Heavy Atom Count
-
36
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.