3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(1-prop-2-enoyl-4-piperidyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI003388
- Name
- 3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(1-prop-2-enoyl-4-piperidyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
- Molecular Formula
- C33H40N8O3
- Molecular Weight
- 596.32 g/mol
- Structure
-
- IUPAC Name
- 3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(1-prop-2-enoyl-4-piperidyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
- InChI
- InChI=1S/C33H40N8O3/c1-4-30(42)39-14-12-26(13-15-39)41-31-25(23-40(33(41)43)22-24-8-6-5-7-9-24)21-34-32(36-31)35-28-11-10-27(20-29(28)44-3)38-18-16-37(2)17-19-38/h4-11,20-21,26H,1,12-19,22-23H2,2-3H3,(H,34,35,36)
- InChI Key
- NQRXMBVOEORPDS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
596.32 g/mol
Computed by RDKit
- logP
-
3.46
Computed by ALOGPS
- logS
-
-3.97
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
97.38 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.