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N-(2-aminophenyl)-N'-phenyloctanediamide
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ChemBase ID:
154924
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Molecular Formular:
C20H25N3O2
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Molecular Mass:
339.4314
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Monoisotopic Mass:
339.19467706
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SMILES and InChIs
SMILES:
c1ccc(cc1)NC(=O)CCCCCCC(=O)Nc1ccccc1N
Canonical SMILES:
O=C(Nc1ccccc1)CCCCCCC(=O)Nc1ccccc1N
InChI:
InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)
InChIKey:
RFLHBLWLFUFFDZ-UHFFFAOYSA-N
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Cite this record
CBID:154924 http://www.chembase.cn/molecule-154924.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-aminophenyl)-N'-phenyloctanediamide
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IUPAC Traditional name
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N-(2-aminophenyl)-N'-phenyloctanediamide
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Synonyms
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N1-(2-aminophenyl)-N8-phenyl-octanediamide
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BML-210
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CAS Number
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MDL 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
Acid pKa
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13.7949095
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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3.4156127
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LogD (pH = 7.4)
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3.4194205
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Log P
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3.4194696
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Molar Refractivity
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103.196 cm3
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Polarizability
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38.191303 Å3
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Polar Surface Area
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84.22 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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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
B8063
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Biochem/physiol Actions BML-210 is a histone deacetylase inhibitor. Treatment of A549 cells with BML-210 results in a dose-dependent increase in acetylated histone levels (EC50 = 36 μM). In HeLa extracts, the IC50 for inhibition of HDAC activity is 80 μM. |
PATENTS
PATENTS
PubChem Patent
Google Patent