(2S,3S)-3-[[4-(3-bromoanilino)quinazolin-6-yl]carbamoyl]oxirane-2-carboxylicacid
Inhibitor information
- CovInDB Inhibitor
- CI003112
- Name
- (2S,3S)-3-[[4-(3-bromoanilino)quinazolin-6-yl]carbamoyl]oxirane-2-carboxylicacid
- Molecular Formula
- C18H13BrN4O4
- Molecular Weight
- 428.01 g/mol
- Structure
-
- IUPAC Name
- (2S,3S)-3-[[4-(3-bromoanilino)quinazolin-6-yl]carbamoyl]oxirane-2-carboxylicacid
- InChI
- InChI=1S/C18H13BrN4O4/c19-9-2-1-3-10(6-9)22-16-12-7-11(4-5-13(12)20-8-21-16)23-17(24)14-15(27-14)18(25)26/h1-8,14-15H,(H,23,24)(H,25,26)(H,20,21,22)/t14-,15-/m0/s1
- InChI Key
- GXPRYGQEWWODAV-GJZGRUSLSA-N
- Canonical SMILES
- O=C(O)[C@H]1O[C@@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
428.01 g/mol
Computed by RDKit
- logP
-
3.13
Computed by ALOGPS
- logS
-
-4.02
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
116.74 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.