Metabolite Telotristat
- Name
- Telotristat
- Description
- Not Available
- Structure
Structure for Telotristat
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 546.94
Monoisotopic: 546.1394008 - Chemical Formula
- C25H22ClF3N6O3
- InChI Key
- NCLGDOBQAWBXRA-PGRDOPGGSA-N
- InChI
- InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic acid
- SMILES
- CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=CC(=NC(N)=N1)C1=CC=C(C[C@H](N)C(O)=O)C=C1)C(F)(F)F
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.97491 predictedDeepCCS 1.0 (2019) [M+H]+ 208.85158 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.592 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 28189675
- BindingDB
- 50145648
- ChEBI
- 177736
- ChEMBL
- CHEMBL2103855
- ZINC
- ZINC000084758235
- Wikipedia
- Telotristat_ethyl
- Predicted Properties
Property Value Source Water Solubility 0.00348 mg/mL ALOGPS logP 2.24 ALOGPS logP 2.76 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 1.69 Chemaxon pKa (Strongest Basic) 9.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 142.17 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 135.46 m3·mol-1 Chemaxon Polarizability 51.02 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon