N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007656
- Name
- N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C28H29N7O2
- Molecular Weight
- 495.2382732 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H29N7O2/c1-3-25(36)30-23-6-4-5-20(17-23)19-35-26(37)12-7-21-18-29-28(32-27(21)35)31-22-8-10-24(11-9-22)34-15-13-33(2)14-16-34/h3-12,17-18H,1,13-16,19H2,2H3,(H,30,36)(H,29,31,32)
- InChI Key
- IWZBRDQHSFANGJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
495.2382732 g/mol
Computed by RDKit
- logP
-
3.26
Computed by ALOGPS
- logS
-
-4.05
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
95.39 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.