(2R,3S)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(1-piperidylmethyl)oxirane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI002769
- Name
- (2R,3S)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(1-piperidylmethyl)oxirane-2-carboxamide
- Molecular Formula
- C23H24BrN5O2
- Molecular Weight
- 481.11 g/mol
- Structure
-
- IUPAC Name
- (2R,3S)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(1-piperidylmethyl)oxirane-2-carboxamide
- InChI
- InChI=1S/C23H24BrN5O2/c24-15-5-4-6-16(11-15)27-22-18-12-17(7-8-19(18)25-14-26-22)28-23(30)21-20(31-21)13-29-9-2-1-3-10-29/h4-8,11-12,14,20-21H,1-3,9-10,13H2,(H,28,30)(H,25,26,27)/t20-,21+/m0/s1
- InChI Key
- KGIFCCDXPXCPKK-LEWJYISDSA-N
- Canonical SMILES
- O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
481.11 g/mol
Computed by RDKit
- logP
-
4.32
Computed by ALOGPS
- logS
-
-4.48
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
82.68 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.