ARM-210 hemifumarateProduct ingredient for ARM-210
- Name
- ARM-210 hemifumarate
- Drug Entry
- ARM-210
- Accession Number
- DBSALT003232
- Structure
Structure for ARM-210 hemifumarate (DBSALT003232)
- Synonyms
- 4-[(7-Methoxy-2,3-Dihydro-1,4-Benzothiazepin-4(5H)-yl)Methyl]Benzoic Acid, Hemifumarate / Benzoic acid, 4-((2,3-dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)methyl)-, (2E)-2-butenedioate (2:1)
- UNII
- ZHR6WM1ADJ
- CAS Number
- 1467606-11-6
- Weight
- Average: 774.9
Monoisotopic: 774.228087908 - Chemical Formula
- C40H42N2O10S2
- InChI Key
- KPOXJHIAEVDHMU-WXXKFALUSA-N
- InChI
- InChI=1S/2C18H19NO3S.C4H4O4/c2*1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21;5-3(6)1-2-4(7)8/h2*2-7,10H,8-9,11-12H2,1H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;;2-1+
- IUPAC Name
- (2E)-but-2-enedioic acid; bis(4-[(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)methyl]benzoic acid)
- SMILES
- [H]\C(=C(\[H])C(O)=O)C(O)=O.COC1=CC=C2SCCN(CC3=CC=C(C=C3)C(O)=O)CC2=C1.COC1=CC=C2SCCN(CC3=CC=C(C=C3)C(O)=O)CC2=C1
- External Links
- ChemSpider
- 68007326
- Predicted Properties
Property Value Source Water Solubility 0.00604 mg/mL ALOGPS logP 3.01 ALOGPS logP 0.65 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.68 Chemaxon pKa (Strongest Basic) 7.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 93.93 m3·mol-1 Chemaxon Polarizability 34.84 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon