Details of the Drug

General Information of Drug (ID: DMLCAR9)

Drug Name
Aniline
Synonyms
ANILINE; Aminobenzene; Aminophen; Anilin; Anilin [Czech]; Anilina; Anilina [Italian, Polish]; Aniline (and salts); Aniline and homologs; Aniline and homologues; Aniline oil; Aniline reagent; Anyvim; Arylamine; Benzenamine; Benzene, amino; Benzeneamine; Benzidam; Blue Oil; Cyanol; Krystallin; Kyanol; Phenylamine; RCRA waste no. U012; Rcra waste number U012; UN 1547; 62-53-3; C.I. 76000; C.I. Oxidation Base 1; CCRIS 44; CI Oxidation Base 1; Caswell No. 051C; HSDB 43; Huile D'aniline; Huile d'aniline [French]; NCI-C03736; UNII-SIR7XX2F1K
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 93.13
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C6H7N
IUPAC Name
aniline
Canonical SMILES
C1=CC=C(C=C1)N
InChI
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKey
PAYRUJLWNCNPSJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6115
ChEBI ID
CHEMBL17296
CAS Number
62-53-3
UNII
SIR7XX2F1K
DrugBank ID
DB06728
INTEDE ID
DR2317
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 102A1 (cyp102)
Main DME 		DE4OGUF CPXB_BACMB Substrate [1], [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [3]
Arylamine N-acetyltransferase 2 (NAT2) OTBPDQOY ARY2_HUMAN Biotransformations [4]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [5]
Cyclin-dependent kinase inhibitor 1B (CDKN1B) OTNY5LLZ CDN1B_HUMAN Gene/Protein Processing [5]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Wild-type CYP102A1 as a biocatalyst: turnover of drugs usually metabolised by human liver enzymes. J Biol Inorg Chem. 2007 Mar;12(3):313-23.
2 The bacterial P450 BM3: a prototype for a biocatalyst with human P450 activities. Trends Biotechnol. 2007 Jul;25(7):289-98.
3 Biological monitoring in workers in a nitrobenzene reduction plant: haemoglobin versus serum albumin adducts. Int Arch Occup Environ Health. 2001 Sep;74(7):483-8. doi: 10.1007/s004200100250.
4 Eukaryotic arylamine N-acetyltransferase. Investigation of substrate specificity by high-throughput screening. Biochem Pharmacol. 2005 Jan 15;69(2):347-59. doi: 10.1016/j.bcp.2004.09.014. Epub 2004 Nov 24.
5 Designed modulation of sex steroid signaling inhibits telomerase activity and proliferation of human prostate cancer cells. Toxicol Appl Pharmacol. 2014 Oct 15;280(2):323-34. doi: 10.1016/j.taap.2014.08.002. Epub 2014 Aug 11.
6 An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.