Ulixertinib
Inhibitor information
- CovInDB Inhibitor
- CI000631
- Name
- Ulixertinib
- Molecular Formula
- C21H22Cl2N4O2
- Molecular Weight
- 433.3 g/mol
- Structure
-
- IUPAC Name
- 4-[5-chloro-2-(isopropylamino)-4-pyridyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxy-ethyl]-1H-pyrrole-2-carboxamide
- InChI
- InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
- InChI Key
- KSERXGMCDHOLSS-LJQANCHMSA-N
- Canonical SMILES
- CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
433.3 g/mol
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.99
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
90.04 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 |
|---|
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.