2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004494
- Name
- 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- Molecular Formula
- C24H30N6O3
- Molecular Weight
- 450.24 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- InChI
- InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
- InChI Key
- AYRMUHGKVWLINC-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)C1
- Cocrystal structures
- 6DI9
Calculated Properties
- Molecular Weight
-
450.24 g/mol
Computed by RDKit
- logP
-
2.54
Computed by ALOGPS
- logS
-
-4.11
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
129.45 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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ADMET
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.