(1-Methylbenzimidazol-2-yl)methyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001686
- Name
- (1-Methylbenzimidazol-2-yl)methyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
- Molecular Formula
- C19H22BrN5O4
- Molecular Weight
- 464.3 g/mol
- Structure
-
- IUPAC Name
- (1-methylbenzimidazol-2-yl)methyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C19H22BrN5O4/c1-24-14-6-3-2-5-13(14)22-17(24)11-28-19(27)25-8-4-7-15(25)18(26)21-10-12-9-16(20)23-29-12/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,21,26)/t12-,15-/m0/s1
- InChI Key
- HPDUTSBWPGOWHZ-WFASDCNBSA-N
- Canonical SMILES
- Cn1c(COC(=O)N2CCC[C@H]2C(=O)NC[C@@H]2CC(Br)=NO2)nc2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
464.3 g/mol
Computed by RDKit
- logP
-
1.52
Computed by ALOGPS
- logS
-
-3.27
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
98.05 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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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.