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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323790

Synonym: None

IUPAC Name: 2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile

Structure

SMILES: N#CC(C#N)=NNC1=CC=C(OC(F)(F)F)C=C1

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InChI: InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H

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InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N

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Reference

PubChem CID: 3330

CAS: 370-86-5

NPASS: NPC484667

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 254.171

TPSA？: 81.2

MolLogP？: 2.4002600000000003

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 501.2 nM None
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 89125.1 nM None
Equus caballus Ferritin light chain Potency 31622.8 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 2818.4 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 10000.0 nM None
Homo sapiens AMP-activated protein kinase, AMPK Activity nan None 10.1016/j.bmc.2017.01.046
Homo sapiens AMP-activated protein kinase, AMPK Activity nan None 10.1021/acs.jmedchem.9b01685
Homo sapiens Arachidonate 15-lipoxygenase Potency 31622.8 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 15848.9 nM None
Homo sapiens Bloom syndrome protein Potency 7079.5 nM None
Homo sapiens CCRF-CEM Activity 25.0 % 10.1016/j.bmc.2012.03.075
Homo sapiens Cellular tumor antigen p53 Potency 15848.9 nM None
Homo sapiens Cytochrome P450 3A4 Potency 5011.9 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 17782.8 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 19952.6 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 31622.8 nM None
Homo sapiens DNA polymerase kappa Potency 8912.5 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 39810.7 nM None
Homo sapiens GM15850 Activity 42.0 % 10.1039/C8MD00274F
Homo sapiens GM15850 Activity 58.0 % 10.1039/C8MD00274F
Homo sapiens GM16216 Activity 42.0 % 10.1039/C8MD00274F
Homo sapiens GM16216 Activity 58.0 % 10.1039/C8MD00274F
Homo sapiens HCT-116 Activity nan None 10.1016/j.bmc.2017.01.046
Homo sapiens Heat shock protein 75 kDa, mitochondrial Activity 98.2 % 10.1021/acs.jmedchem.7b00978
Homo sapiens Hep 3B2 Activity nan None 10.1021/np3002892
Homo sapiens HepG2-CD81 HEPG2TOX ASSAY - CC50 0.245 uM 10.1126/science.aat9446
Homo sapiens HepG2-CD81 HEPG2TOX ASSAY - CC90 0.245 uM 10.1126/science.aat9446
Homo sapiens Histone acetyltransferase GCN5 Potency 19952.6 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 10000.0 nM None
Homo sapiens HL-60 Activity 67.1 % 10.1016/j.ejmech.2016.05.002
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 310.0 nM 10.1021/np100501n
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 510.0 nM 10.1021/np100501n
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha Inhibition 25.0 % 10.1021/np100501n
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha Inhibition nan % 10.1021/np100501n
Homo sapiens KOPN-8 Activity nan None 10.1021/acs.jnatprod.8b01087
Homo sapiens MCF7 Activity 92.5 % 10.1016/j.ejmech.2016.05.002
Homo sapiens MDA-MB-231 Activity nan None 10.1021/np300711e
Homo sapiens MDA-MB-231 Inhibition nan % 10.1021/np300711e
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 3162.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 11220.2 nM None
Homo sapiens Microtubule-associated protein tau Potency 3981.1 nM None
Homo sapiens Microtubule-associated protein tau Potency 7943.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 11220.2 nM None
Homo sapiens Microtubule-associated protein tau Potency 17782.8 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 12589.3 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 17782.8 nM None
Homo sapiens SH-SY5Y Inhibition 20.0 % 10.1021/np500374a
Homo sapiens SH-SY5Y Inhibition 68.0 % 10.1021/np500374a
Homo sapiens SH-SY5Y Inhibition nan % 10.1021/np500374a
Homo sapiens Survival motor neuron protein Potency 2238.7 nM None
Homo sapiens Survival motor neuron protein Potency 7079.5 nM None
Homo sapiens T47D Activity nan None 10.1021/acs.jnatprod.5b00819
Homo sapiens T47D Activity nan None 10.1021/np3002892
Homo sapiens T47D Activity nan None 10.1021/np300711e
Homo sapiens T47D Inhibition nan % 10.1021/np100501n
Homo sapiens Thyroid stimulating hormone receptor Potency 631.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 1122.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 8912.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 63095.7 nM None
Homo sapiens Vitamin D receptor Potency 891.3 nM None
Homo sapiens Vitamin D receptor Potency 1995.3 nM None
Leishmania amazonensis Leishmania amazonensis Activity 87.2 % 10.1016/j.bmc.2017.03.051
Leishmania amazonensis Leishmania amazonensis Inhibition 79.8 % 10.1021/acs.jnatprod.5b00011
Leishmania braziliensis Leishmania braziliensis Activity nan None 10.1016/j.bmc.2013.04.063
Leishmania donovani Leishmania donovani Activity 100.0 % 10.1016/j.ejmech.2014.10.040
Leishmania donovani Leishmania donovani Activity nan None 10.1016/j.bmc.2008.11.031
Leishmania infantum Leishmania infantum Activity 86.0 % 10.1021/acs.jmedchem.9b00998
Leishmania major Leishmania major Activity 100.0 % 10.1016/j.ejmech.2014.10.040
Mus musculus Liver Activity nan None 10.1021/acs.jmedchem.9b01685
Mus musculus Liver EC50 40.0 nM 10.1021/acs.jmedchem.7b01182
Mus musculus Nuclear receptor ROR-gamma Potency 112.2 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 354.8 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 1000.0 nM None
Plasmodium berghei Plasmodium berghei LUCIFERASE EXPRESSION CONTROL - IC50 13.0 uM 10.1126/science.aat9446
Plasmodium berghei Plasmodium berghei LUCIFERASE EXPRESSION CONTROL - IC90 13.0 uM 10.1126/science.aat9446
Plasmodium berghei Plasmodium berghei LUCIFERASE INFECTION ASSAY - IC50 0.245 uM 10.1126/science.aat9446
Plasmodium berghei Plasmodium berghei LUCIFERASE INFECTION ASSAY - IC90 13.0 uM 10.1126/science.aat9446
Rattus norvegicus Inositol monophosphatase 1 Potency 3981.1 nM None
Trypanosoma cruzi Cruzipain Potency 15848.9 nM None
Trypanosoma cruzi Trypanosoma cruzi Activity nan None 10.1016/j.ejmech.2017.08.055
None ADMET LD50 8.0 mg.kg-1 10.1021/acs.jmedchem.7b01182
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None NON-PROTEIN TARGET Activity nan None 10.1021/acs.jmedchem.9b01685
None No relevant target pKa 6.2 None 10.1021/acs.jmedchem.7b01182
None Unchecked Activity 21.5 % 10.1016/j.bmc.2017.08.021
None Unchecked Activity 45.0 % 10.1016/j.bmc.2018.05.005
None Unchecked Activity 57.5 % 10.1016/j.bmc.2018.05.005
None Unchecked Activity 76.4 % 10.1016/j.bmc.2017.08.021
None Unchecked Activity nan None 10.1021/jm500174v
None Unchecked Inhibition 51.0 % 10.1021/np500374a
None Unchecked Inhibition nan % 10.1021/acs.jmedchem.9b01685
None Unchecked Inhibition nan % 10.1021/acs.jnatprod.8b00839
None Unchecked Inhibition nan % 10.1021/np500374a
None Unchecked Potency 1258.9 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 3548.1 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Potency 28183.8 nM None

Metabolism Information