Basic information
- CAS
194093-42-0- Standard SMILES
Cl.O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O- InChIKey
XGVADZZDFADEOO-YDALLXLXSA-N- Molecular formula
- C15H18ClN3O2S
- Average molar mass
- 339.8 g/mol
- Monoisotopic mass
- 339.0808257
Names & identifiers
- Preferred name
- Pumosetrag hydrochloride
- IUPAC
- N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide;hydrochloride
- English name
- N-[(8R)-1-azabicyclo[2.2.2]oct-8-yl]-2-oxo-9-thia-5-azabicyclo[4.3.0]n ona-3,7,10-triene-3-carboxamide hydrochloride
- Molecular formula
- C15H18ClN3O2S
- Molecular weight
- 339.84
Names & synonyms
Pumosetrag hydrochloride194093-42-0UNII-UVW44TKU66UVW44TKU66DPP 733MKC 733DDP-773DTXSID00173026MKC-773Thieno(3,2-b)pyridine-6-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-4,7-dihydro-7-oxo-, monohydrochloride, (R)-THIENO(3,2-B)PYRIDINE-6-CARBOXAMIDE, N-(3R)-1-AZABICYCLO(2.2.2)OCT-3-YL-4,7-DIHYDRO-7-OXO-, HYDROCHLORIDE (1:1)RefChem:177245
Show more names
PumosetragDDP733MKC-733 >=98% (HPLC)PuMosetrag hydrochloride MKC-733Pumosetrag Hydrochloride/MKC-733/DDP-7337-Oxo-N-[3(R)-quinuclidinyl]-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamide hydrochlorideN-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4,7-dihydro-7-oxo-thieno[3,2-b]pyridine-6-carboxamide hydrochlorideN-[(8R)-1-azabicyclo[2.2.2]oct-8-yl]-2-oxo-9-thia-5-azabicyclo[4.3.0]n ona-3,7,10-triene-3-carboxamide hydrochloride
DTXCID3095517Pumosetrag HClN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide;hydrochloridePumosetraghydrochloride(R)-N-(3-Quinuclidinyl)-7-oxo-dihydrothieno(3,2b)pyridine-6-carboxamide hydrochlorideSCHEMBL1497905SCHEMBL9432490EX-A10274A
Properties
Computed structural properties
- Topological polar surface area
- 89.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 499
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: soluble25mg/mL, clear
- form
- powder
- color
- white to beige
- optical activity
- -15 to · [α]/D -15 to -20°, c = 1 in H2O
- Water Solubility
- 2 O: · H2O: 25mg/mL, clear
- InChI
- 1S/C15H17N3O2S.ClH/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18;/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20);1H/t12-;/m0./s1
- InChIKey
- XGVADZZDFADEOO-YDALLXLXSA-N
- SMILES
- O=C(C1=CNC(C=CS2)=C2C1=O)N[C@@H]3C4CCN(CC4)C3.Cl
- FDA UNII
- 44 TKU66 · UVW44TKU66
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesPumosetrag Hydrochloride (MKC-733; DDP-733) is an orally available 5-HT3 partial agonist developed for the treatment of irritable bowel syndrome and gastroesophageal reflux disease.
Suppliers19 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海诺宝化工有限公司+86(0)21 60484900
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466105 15377573527 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
Related reactions
0 records
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Compound notes
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