Details of the Drug

General Information of Drug (ID: DM36JUD)

Drug Name

4-hexyl resorcinol

Synonyms

hexylresorcinol; 4-Hexylresorcinol; 4-hexylbenzene-1,3-diol; 136-77-6; Ascarinol; Antascarin; 4-Hexyl-1,3-benzenediol; Ascaricid; p-Hexylresorcinol; 4-n-Hexylresorcinol; Hidesol; Caprokol; Adrover; Oxana; Crystoids; Prensol; 4-Hexylresorcine; 1,3-Benzenediol, 4-hexyl-; Sucrets; Hexylresorcin; Gelovermin; Ascaryl; 4-Hexyl-1,3-dihydroxybenzene; 4-(1-Hexyl)resorcinol; Cystoids anthelmintic; 1,3-Dihydroxy-4-hexylbenzene; Worm-agen; Resorcinol, 4-hexyl-; Hexylresorzin; Mycoderm; 1,3-Dihydroxy-4-n-hexylbenzene; NCI-C55787

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

194.27

Topological Polar Surface Area (xlogp)

3.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

ADMET Property

Elimination: 18% of the dose was recovered in the urine within the first 12 hours - thereafter [2]

Chemical Identifiers

Formula: C12H18O2
IUPAC Name: 4-hexylbenzene-1,3-diol
Canonical SMILES: CCCCCCC1=C(C=C(C=C1)O)O
InChI: InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKey: WFJIVOKAWHGMBH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3610
ChEBI ID: CHEBI:93749
CAS Number: 136-77-6
DrugBank ID: DB11254
TTD ID: D07EGB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosinase (TYR)	TTULVH8	TYRO_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	PEG-immobilization of cardol and soluble polymer-supported synthesis of some cardol-coumarin derivatives: preliminary evaluation of their inhibitor... Bioorg Med Chem Lett. 2009 Jan 1;19(1):36-9.
2	NIH Toxnet: Hexylresorcinol Profile
3	Identification of an Alkylhydroquinone from Rhus succedanea as an Inhibitor of Tyrosinase and Melanogenesis. J Agric Food Chem. 2009 Mar 25;57(6):2200-5.
4	Safety and immunogenicity of vaccination with MART-1 (26-35, 27L), gp100 (209-217, 210M), and tyrosinase (368-376, 370D) in-adjuvant with PF-3512676 and GM-CSF in metastatic melanoma. Correction in: volume 35 on page 650.
5	National Cancer Institute Drug Dictionary (drug id 685201).
6	An immuno-oncology company developing a novel polyvalent antigen therapy for the treatment of melanoma. Polynoma. 2015.
7	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
8	ClinicalTrials.gov (NCT00003362) Vaccine Therapy Plus Immune Adjuvants in Treating Patients With Advanced Melanoma. U.S. National Institutes of Health.
9	Gelatinase inhibitors: a patent review (2011-2017).Expert Opin Ther Pat. 2018 Jan;28(1):31-46.
10	Tyrosinase inhibitors: a patent review (2011-2015).Expert Opin Ther Pat. 2016;26(3):347-62.