Gantacurium chlorideProduct ingredient for Gantacurium
- Name
- Gantacurium chloride
- Drug Entry
- Gantacurium
Gantacurium chloride is a new, investigational, non-depolarizing ultra-short acting neuromuscular blocker. It is being developed by Avera Pharmaceuticals.
- Accession Number
- DBSALT002857
- Structure
Structure for Gantacurium chloride (DBSALT002857)
- Synonyms
- Gantacurium chloride
- External IDs
- AV 4430A / AV430A / GW 280430 / GW 280430A
- UNII
- LEY8QK99UR
- CAS Number
- 213998-46-0
- Weight
- Average: 1064.49
Monoisotopic: 1062.381438 - Chemical Formula
- C53H69Cl3N2O14
- InChI Key
- SDIFKXLSGXCGEN-WJUBNSBASA-L
- InChI
- InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1
- IUPAC Name
- (1S,2R)-2-(3-{[(2Z)-3-chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-4-oxobut-2-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
- SMILES
- [Cl-].[Cl-].COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)C(\Cl)=C\C(=O)OCCC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@@H]2C2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
- External Links
- ChemSpider
- 8947782
- ChEMBL
- CHEMBL275321
- Wikipedia
- Gantacurium_chloride
- Predicted Properties
Property Value Source Water Solubility 2.9e-05 mg/mL ALOGPS logP 4.58 ALOGPS logP -1.3 Chemaxon logS -7.6 ALOGPS pKa (Strongest Acidic) 17.91 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 144.9 Å2 Chemaxon Rotatable Bond Count 25 Chemaxon Refractivity 290.33 m3·mol-1 Chemaxon Polarizability 107.61 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon