N-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007661
- Name
- N-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C29H33N7O3
- Molecular Weight
- 527.2644879 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H33N7O3/c1-6-26(37)31-22-9-7-8-20(16-22)19-36-27(38)13-10-21-18-30-29(33-28(21)36)32-24-12-11-23(17-25(24)39-5)35(4)15-14-34(2)3/h6-13,16-18H,1,14-15,19H2,2-5H3,(H,31,37)(H,30,32,33)
- InChI Key
- GYPANFAZWDTAJD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
527.2644879 g/mol
Computed by RDKit
- logP
-
3.42
Computed by ALOGPS
- logS
-
-4.14
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
104.62 Å2
Computed by RDKit
3D Structure
targets
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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.