N-[3-[6-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007472
- Name
- N-[3-[6-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C32H36N8O2
- Molecular Weight
- 564.2961224 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C32H36N8O2/c1-3-28(41)34-23-11-8-14-26(20-23)40-30-27(36-29(31(40)42)22-9-5-4-6-10-22)21-33-32(37-30)35-24-12-7-13-25(19-24)39-17-15-38(2)16-18-39/h3,7-8,11-14,19-22H,1,4-6,9-10,15-18H2,2H3,(H,34,41)(H,33,35,37)
- InChI Key
- GQRSFWSTSXVQHQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(N5CCN(C)CC5)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
564.2961224 g/mol
Computed by RDKit
- logP
-
4.67
Computed by ALOGPS
- logS
-
-4.31
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
108.28 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.