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(2R,3R)-2,3-dihydroxybutanedioic acid (3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-yl N-ethyl-N-methylcarbamate
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ChemBase ID:
172171
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Molecular Formular:
C20H26N2O8
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Molecular Mass:
422.42904
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Monoisotopic Mass:
422.1689158
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SMILES and InChIs
SMILES:
[C@H]([C@@H](O)C(=O)O)(O)C(=O)O.c1(ccc2c(c1)[C@@H](CC2)NCC#C)OC(=O)N(C)CC
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.C#CCN[C@@H]1CCc2c1cc(cc2)OC(=O)N(CC)C
InChI:
InChI=1S/C16H20N2O2.C4H6O6/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2;5-1(3(7)8)2(6)4(9)10/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;1-,2-/m11/s1
InChIKey:
DZMNQRCPJKPTNC-KBYGAXRISA-N
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Cite this record
CBID:172171 http://www.chembase.cn/molecule-172171.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-2,3-dihydroxybutanedioic acid (3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-yl N-ethyl-N-methylcarbamate
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IUPAC Traditional name
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L(+)-tartaric acid; ladostigil
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Synonyms
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N-Ethyl-N-methylcarbamic Acid (3R)-2,3-Dihydro-3-(2-propyn-1-ylamino)-1H-inden-5-yl Ester (2R,3R)-2,3-Dihydroxybutanedioate
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TV 3326
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Ladostigil Tartrate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-0.38675445
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LogD (pH = 7.4)
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1.3013921
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Log P
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2.3817775
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Molar Refractivity
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78.8181 cm3
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Polarizability
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30.237608 Å3
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
L168700
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A novel brain-selective MAO inhibitor, Ladostigil can selectively reverse the behavioral and neurochemical effects induced by prenatal stress without affecting the behavior of controls. Antidepressant. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Masubuchi, Y., et al.: J. Pharm. Pharmacol., 48, 925 (1996)
- • Weinstock, M., et al.: Brain Res., 595, 195 (1996)
- • Kitada, Y., et al.: Eur. J. Pharmacol., 72, 145 (1996)
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PATENTS
PATENTS
PubChem Patent
Google Patent