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
• #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: PAYRUJLWNCNPSJ-UHFFFAOYSA-N
  InChIKey: 1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
• Cross-matching ID:
  PubChem CID: 6115
  ChEBI ID: CHEBI:17296
  CAS Number: 62-53-3
  DrugBank ID: DB06728
  INTEDE ID: DR2317

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]
Androgen receptor (AR)	OTUBKAZZ	ANDR_HUMAN	Gene/Protein Processing	[4]
Aromatase (CYP19A1)	OTZ6XF74	CP19A_HUMAN	Gene/Protein Processing	[5]
Arylamine N-acetyltransferase 1 (NAT1)	OTCCNQ3H	ARY1_HUMAN	Biotransformations	[6]
Arylamine N-acetyltransferase 2 (NAT2)	OTBPDQOY	ARY2_HUMAN	Biotransformations	[6]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[4]
Cathepsin G (CTSG)	OT85ZMQG	CATG_HUMAN	Biotransformations	[7]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3)	OTC1UOHP	ATF3_HUMAN	Gene/Protein Processing	[8]
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[4]
Cyclin-dependent kinase inhibitor 1B (CDKN1B)	OTNY5LLZ	CDN1B_HUMAN	Gene/Protein Processing	[4]

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] 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.
• [5] Novel sulfonanilide analogues suppress aromatase expression and activity in breast cancer cells independent of COX-2 inhibition. J Med Chem. 2006 Feb 23;49(4):1413-9.
• [6] 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.
• [7] Similarities between human and rat leukocyte elastase and cathepsin G. Eur J Biochem. 1984 Oct 1;144(1):1-9. doi: 10.1111/j.1432-1033.1984.tb08423.x.
• [8] 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.