(Z)-4-[(E)-dihydroxycarbonimidoyl]-N-(2-phenylethyl)butanimidic acid

AlkaPlorer ID: AK141326

Synonym: None

IUPAC Name: N'-hydroxy-N-(2-phenylethyl)pentanediamide

Structure

SMILES: O=C(CCCC(=O)NCCC1=CC=CC=C1)NO

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InChI: InChI=1S/C13H18N2O3/c16-12(7-4-8-13(17)15-18)14-10-9-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2,(H,14,16)(H,15,17)

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InChIKey: MNMBNWINDLRVJD-UHFFFAOYSA-N

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Reference

PubChem CID: 72734543

NPASS: NPC471638

COCONUT: CNP0248021

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 250.29800000000003

TPSA: 78.43

MolLogP: 1.0209999999999997

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HCT-116 GI50 2300.0 nM 10.1021/np400198r
Homo sapiens HCT-116 GI50 50000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 1 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 1 Inhibition 31.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 1 Inhibition 86.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 10 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 10 Inhibition 35.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 10 Inhibition 82.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 11 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 11 Inhibition 24.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 11 Inhibition 72.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 2 IC50 3.5 nM 10.1021/np400198r
Homo sapiens Histone deacetylase 2 IC50 1000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 2 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 2 Inhibition 17.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 2 Inhibition 76.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 2 Inhibition nan % 10.1021/np400198r
Homo sapiens Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Inhibition 36.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Inhibition 86.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 4 IC50 1000.0 nM 10.1021/np400198r
Homo sapiens Histone deacetylase 4 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 4 Inhibition 6.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 4 Inhibition 80.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 4 Inhibition nan % 10.1021/np400198r
Homo sapiens Histone deacetylase 5 IC50 10000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 5 Inhibition 0.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 5 Inhibition 49.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 6 IC50 385.8 nM 10.1021/np400198r
Homo sapiens Histone deacetylase 6 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 6 Inhibition 59.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 6 Inhibition 85.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 7 IC50 10000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 7 Inhibition 29.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 7 Inhibition 47.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 8 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 8 Inhibition 0.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 8 Inhibition 70.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 9 IC50 5000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 9 Inhibition 14.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens Histone deacetylase 9 Inhibition 70.0 % 10.1016/j.bmc.2016.08.040
Homo sapiens HuT78 GI50 700.0 nM 10.1021/np400198r
Homo sapiens HuT78 GI50 50000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens MCF7 GI50 50000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens MDA-MB-231 GI50 50000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens MOLT-4 GI50 50000.0 nM 10.1016/j.bmc.2016.08.040
Homo sapiens PBMC GI50 50000.0 nM 10.1016/j.bmc.2016.08.040
None ADMET GI50 100000.0 nM 10.1021/np400198r
None Unchecked Activity 113.0 % 10.1016/j.bmc.2016.08.040
None Unchecked Ratio IC50 110.0 None 10.1021/np400198r

Metabolism Information