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142880-36-2 molecular structure
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(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

ChemBase ID: 2004
Molecular Formular: C20H28N4O4
Molecular Mass: 388.46072
Monoisotopic Mass: 388.2110554
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

Cite this record

CBID:2004 http://www.chembase.cn/molecule-2004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
IUPAC Traditional name
(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)succinamide
(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
Synonyms
Galardin
Ilomastat
GM6001
CAS Number
142880-36-2
PubChem SID
160965459
46506673
PubChem CID
132519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S7157 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 8.899379  H Acceptors
H Donor LogD (pH = 5.5) 1.1456658 
LogD (pH = 7.4) 1.1323627  Log P 1.1458383 
Molar Refractivity 105.1707 cm3 Polarizability 41.876747 Å3
Polar Surface Area 123.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.23  LOG S -3.98 
Solubility (Water) 4.08e-02 g/l 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
MMP expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02255 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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