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name Structure Reference Source Properties Activities Metabolism

Dimedazol

AlkaPlorer ID: AK102185

Synonym: None

IUPAC Name: 5,6-dimethyl-1H-benzimidazole

Structure

SMILES: CC1=CC2=C(C=C1C)NC=N2

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InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

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InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria

Properties Information

Molecule Weight: 146.193

TPSA？: 28.68

MolLogP？: 2.17974

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens CCRF-CEM GI 64.66 % 10.1039/C5MD00293A
Homo sapiens HCT-116 GI50 51000.0 nM 10.1016/j.bmcl.2011.12.088
Homo sapiens HL-60 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens MCF7 GI 69.59 % 10.1039/C5MD00293A
Homo sapiens MCF7 GI50 20000.0 nM 10.1016/j.bmcl.2011.12.088
Homo sapiens MCF7 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens SMMC-7721 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens SR GI 64.66 % 10.1039/C5MD00293A
Homo sapiens SW480 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens Xanthine dehydrogenase IC50 200000.0 nM 10.1016/j.bmc.2007.03.010
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Monoamine oxidase B Activity nan None 10.1021/jm800656v
Rattus norvegicus Cytochrome P450 1A1 Control 69.0 % 10.1021/jm00348a003
Rattus norvegicus Cytochrome P450 1A1 IC50 97000.0 nM 10.1021/jm00348a003
Rattus norvegicus Cytochrome P450 1A1 IC50 97723.72 nM 10.1021/jm00348a003
Rattus norvegicus Cytochrome P450 1A1 Ks 0.00032 M 10.1021/jm00348a003
Rattus norvegicus Cytochrome P450 2B1 IC50 180000.0 nM 10.1021/jm00348a003
Rattus norvegicus Cytochrome P450 2B1 IC50 181970.09 nM 10.1021/jm00350a002
Rattus norvegicus Cytochrome P450 2B1 Ks 6.2e-05 M 10.1021/jm00348a003
None NON-PROTEIN TARGET GI 63.61 % 10.1039/C5MD00293A
None No relevant target LogP 2.35 None 10.1021/jm00348a003
None No relevant target LogP 2.35 None 10.1021/jm00350a002

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011709 COc1cc2nc[nH]c2cc1C>>Cc1cc2nc[nH]c2cc1C RXN-17125
AKRT014972 Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2>>Cc1cc2nc[nH]c2cc1C RXN-8771
AKRT014990 Cc1cc2nc[nH]c2cc1C.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C MNXR97179
AKRT014991 Cc1cc2nc[nH]c2cc1C.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>Cc1cc2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2cc1C DMBPPRIBOSYLTRANS-RXN