Details of the Drug

General Information of Drug (ID: DMM37C0)

Drug Name
RESORCINOL
Synonyms
resorcinol; 108-46-3; 1,3-Benzenediol; Resorcin; 1,3-Dihydroxybenzene; benzene-1,3-diol; m-Hydroquinone; 3-Hydroxyphenol; m-Hydroxyphenol; m-Dihydroxybenzene; Resorcine; m-Dioxybenzene; m-Benzenediol; Dihydroxybenzol; Resorzin; Developer O; Developer R; Developer RS; Fouramine RS; Fourrine EW; Pelagol RS; Pelagol Grey RS; Resorcinolum; Fourrine 79; Nako TGG; Durafur developer G; Phenol, m-hydroxy-; C.I. Developer 4; Benzene, m-dihydroxy-; C.I. Oxidation Base 31; Rcra waste number U201; Sulforcin; Rezamid; Resorcino; Benzene, 1,3-dihydroxy-
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) 110.11
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 14 hours [2]
Chemical Identifiers
Formula
C6H6O2
IUPAC Name
benzene-1,3-diol
Canonical SMILES
C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKey
GHMLBKRAJCXXBS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5054
ChEBI ID
CHEBI:27810
CAS Number
108-46-3
DrugBank ID
DB11085
TTD ID
D02DBP
INTEDE ID
DR2304

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [3]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [3]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [3]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_HUMAN Inhibitor [3]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Glucansucrase (gtf106B)
Main DME 		DEWRN24 Q5SBN3_LACRE Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) OT25JBA3 F263_HUMAN Gene/Protein Processing [5]
A-kinase anchor protein 12 (AKAP12) OTCVRDDX AKA12_HUMAN Gene/Protein Processing [5]
Activating transcription factor 7-interacting protein 1 (ATF7IP) OTU6ZA7F MCAF1_HUMAN Gene/Protein Processing [5]
Acylphosphatase-1 (ACYP1) OTR77NZD ACYP1_HUMAN Gene/Protein Processing [5]
Adenosine 5'-monophosphoramidase HINT3 (HINT3) OTJGDLB6 HINT3_HUMAN Gene/Protein Processing [5]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Gene/Protein Processing [5]
Aldo-keto reductase family 1 member C1 (AKR1C1) OTQKR4CM AK1C1_HUMAN Gene/Protein Processing [6]
Amyloid beta precursor protein binding family B member 2 (APBB2) OT1VD51B APBB2_HUMAN Gene/Protein Processing [5]
Ankyrin repeat domain-containing protein 37 (ANKRD37) OTXSY21F ANR37_HUMAN Gene/Protein Processing [5]
Aquaporin-3 (AQP3) OT2J7JPD AQP3_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) 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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Mechanism-based inactivation of COX-1 by red wine m-hydroquinones: a structure-activity relationship study. J Nat Prod. 2004 Nov;67(11):1777-82.
2 NIH Toxnet: Resorcinol Profile
3 Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
4 Increased infections with beta-blocker use in ischemic stroke, a beta2-receptor mediated process? Neurol Sci. 2017 Jun;38(6):967-974.
5 A transcriptomics-based in vitro assay for predicting chemical genotoxicity in vivo. Carcinogenesis. 2012 Jul;33(7):1421-9.
6 The THP-1 cell toolbox: a new concept integrating the key events of skin sensitization. Arch Toxicol. 2019 Apr;93(4):941-951.