Metabolite ACT-333679
- Name
- ACT-333679
- Description
- Not Available
- Structure
Structure for ACT-333679
- Synonyms
- Not Available
- UNII
- E9PC7N0DID
- CAS number
- Not Available
- Weight
- Average: 419.525
Monoisotopic: 419.220891806 - Chemical Formula
- C25H29N3O3
- InChI Key
- OJQMKCBWYCWFPU-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
- IUPAC Name
- 2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid
- SMILES
- CC(C)N(CCCCOCC(O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.69638 predictedDeepCCS 1.0 (2019) [M+H]+ 204.0544 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.90935 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8107521
- BindingDB
- 50235387
- ChEBI
- 90848
- ChEMBL
- CHEMBL239226
- ZINC
- ZINC000001553986
- PDBe Ligand
- Y9Q
- Predicted Properties
Property Value Source Water Solubility 0.0169 mg/mL ALOGPS logP 4.66 ALOGPS logP 5.09 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.47 Chemaxon pKa (Strongest Basic) 1.38 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 75.55 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 121.82 m3·mol-1 Chemaxon Polarizability 47.98 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon