Basic information
- CAS
198279-45-7- Standard SMILES
CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2- InChIKey
IUHMIOAKWHUFKU-YINIXLNUSA-N- Molecular formula
- C31H33NO7
- Average molar mass
- 531.6 g/mol
- Monoisotopic mass
- 531.22570239
Overview
structure in first source
Names & identifiers
- Preferred name
- J-104132
- IUPAC
- (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
- English name
- J-104132
- Molecular formula
- C31H33NO7
- Molecular weight
- 531.6
Names & synonyms
J-104132198279-45-7N71Z6M3T0IJ 1041325H-Cyclopenta(b)pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-(2-((2S)-2-carboxypropyl)-4-methoxyphenyl)-6,7-dihydro-, (5S,6R,7R)-L-753037L-753,0375H-Cyclopenta(b)pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-(2-(2-carboxypropyl)-4-methoxyphenyl)-6,7-dihydro-, (5S-(5alpha,6beta,7alpha(R*)))-RefChem:9238655H-Cyclopenta(b)pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-(2-(2-carboxypropyl)-4-methoxyphenyl)-6,7-dihydro-, (5S,6R,7R)-L 753037CHEMBL305576
Show more names
L753037IUHMIOAKWHUFKU-YINIXLNUSA-N5H-Cyclopenta[b]pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-, (5S,6R,7R)-
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid2-butyl-7-(2-((2S)-2-carboxypropyl)-4-methoxyphenyl)-5-(4-methylenedioxyphenyl)cyclopenteno(1,2-b)pyridine-6-carboxylicMK-547 parentUNII-N71Z6M3T0I224448-58-2orb1700308SCHEMBL6439800DTXSID9047332
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 853
Experimental & physicochemical properties
Collision Cross Section236.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4047331]
Physicochemical properties
- Boiling point
- 705.9 · 705.9±60.0 °C(Predicted)
- Density
- 1.283 · 1.283±0.06 g/cm3(Predicted)
- pka
- 3.1 · 3.10±0.60(Predicted)
- FDA UNII
- 71 Z6M3T0I · N71Z6M3T0I
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN RECECPTORS.
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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