(7S)-2-(3,5-dimethoxy-4-methyl-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008292
- Name
- (7S)-2-(3,5-dimethoxy-4-methyl-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C24H31N5O4
- Molecular Weight
- 453.2376045 g/mol
- Structure
-
- IUPAC Name
- (7S)-2-(3,5-dimethoxy-4-methyl-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C24H31N5O4/c1-5-20(30)28-10-7-15(8-11-28)17-6-9-26-24-21(23(25)31)22(27-29(17)24)16-12-18(32-3)14(2)19(13-16)33-4/h5,12-13,15,17,26H,1,6-11H2,2-4H3,(H2,25,31)/t17-/m0/s1
- InChI Key
- ZFDGMDVYMNWICG-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
453.2376045 g/mol
Computed by RDKit
- logP
-
2.66
Computed by ALOGPS
- logS
-
-3.74
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
111.71 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.