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(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
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ChemBase ID:
2004
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Molecular Formular:
C20H28N4O4
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Molecular Mass:
388.46072
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Monoisotopic Mass:
388.2110554
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SMILES and InChIs
SMILES:
ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2ccccc12)CC(C)C
Canonical SMILES:
ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
InChI:
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChIKey:
NITYDPDXAAFEIT-DYVFJYSZSA-N
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Cite this record
CBID:2004 http://www.chembase.cn/molecule-2004.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
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(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
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IUPAC Traditional name
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(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)succinamide
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(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
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Synonyms
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Galardin
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Ilomastat
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GM6001
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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8.899379
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H Acceptors
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4
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H Donor
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5
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LogD (pH = 5.5)
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1.1456658
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LogD (pH = 7.4)
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1.1323627
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Log P
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1.1458383
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Molar Refractivity
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105.1707 cm3
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Polarizability
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41.876747 Å3
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Polar Surface Area
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123.32 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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Log P
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1.23
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LOG S
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-3.98
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Solubility (Water)
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4.08e-02 g/l
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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MMP
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Show
data source
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Salt Data
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Free Base
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Show
data source
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DETAILS
DETAILS
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent