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209394-46-7 molecular structure
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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

ChemBase ID: 172171
Molecular Formular: C20H26N2O8
Molecular Mass: 422.42904
Monoisotopic Mass: 422.1689158
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

Cite this record

CBID:172171 http://www.chembase.cn/molecule-172171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
L(+)-tartaric acid; ladostigil
Synonyms
N-Ethyl-N-methylcarbamic Acid (3R)-2,3-Dihydro-3-(2-propyn-1-ylamino)-1H-inden-5-yl Ester (2R,3R)-2,3-Dihydroxybutanedioate
TV 3326
Ladostigil Tartrate
CAS Number
209394-46-7
PubChem SID
164228081
PubChem CID
6918440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L168700 external link Add to cart
PubChem 6918440 external link
Data Source Data ID Price
TRC
L168700 external link Add to cart Please log in.
Data Source Data ID
PubChem 6918440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.38675445  LogD (pH = 7.4) 1.3013921 
Log P 2.3817775  Molar Refractivity 78.8181 cm3
Polarizability 30.237608 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L168700 external link
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 IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle 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

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INTERNET

INTERNET

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