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Benzidine

AlkaPlorer ID: AK043416

Synonym: None

IUPAC Name: 4-(4-aminophenyl)aniline

Structure

SMILES: NC1=CC=C(C2=CC=C(N)C=C2)C=C1

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InChI: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

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InChIKey: HFACYLZERDEVSX-UHFFFAOYSA-N

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Reference

PubChem CID: 7111

CAS: 14414-68-7

SuperNatural Ⅲ: SN0123826

NPASS: NPC191444

COCONUT: CNP0080057

Properties Information

Molecule Weight: 184.242

TPSA？: 52.04

MolLogP？: 2.5180000000000007

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 35481.3 nM None
Homo sapiens Cellular tumor antigen p53 Potency 7.9 nM None
Homo sapiens Cytochrome P450 3A4 Potency 25118.9 nM None
Homo sapiens Glutaminase kidney isoform, mitochondrial Potency 19952.6 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 19952.6 nM None
Homo sapiens Rac GTPase-activating protein 1 IC50 7390.0 nM None
Homo sapiens Thyroid hormone receptor beta-1 Potency 44668.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 50118.7 nM None
Homo sapiens UDP-glucuronosyltransferase 1-3 Activity 5.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1A4 Activity 204.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1A4 Activity 240.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1A4 Km 460000.0 nM 10.1021/jm020397c
Rattus norvegicus L6 IC50 217000.0 nM 10.1021/jm031024u
Rattus norvegicus L6 Ratio 152.0 None 10.1021/jm031024u
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Potency 44668.4 nM None
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm00135a003
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 1420.0 nM 10.1021/jm031024u
None ADMET log Ks 3.35 None 10.1016/j.bmc.2008.11.040
None ADMET log Pe -4.46 None 10.1021/jm0611105
None No relevant target LogP 1.34 None 10.1021/jm0611105
None No relevant target Log S -2.7 None 10.1016/s0960-894x(00)00172-4
None Unchecked IC50 8000.0 nM None
None Unchecked Inhibition 23.35 % 10.1016/j.ejmech.2017.04.021
None Unchecked Potency 42163.2 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004442 CC(=O)[32S].Nc1ccc(-c2ccc(N)cc2)cc1>>CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1 None
AKRT004732 CC(=O)[CoA].Nc1ccc(-c2ccc(N)cc2)cc1>>CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1 enzymemap_31307