7-anilino-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI003377
- Name
- 7-anilino-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- Molecular Formula
- C25H24N6O2
- Molecular Weight
- 440.2 g/mol
- Structure
-
- IUPAC Name
- 7-anilino-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- InChI
- InChI=1S/C25H24N6O2/c1-2-22(32)29-14-13-21(17-29)31-23-18(16-30(25(31)33)20-11-7-4-8-12-20)15-26-24(28-23)27-19-9-5-3-6-10-19/h2-12,15,21H,1,13-14,16-17H2,(H,26,27,28)/t21-/m0/s1
- InChI Key
- JKMKVANXOAOXAM-NRFANRHFSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccccc4)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
440.2 g/mol
Computed by RDKit
- logP
-
2.78
Computed by ALOGPS
- logS
-
-3.81
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
81.67 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.