Details of the Drug

General Information of Drug (ID: DMPLUHT)

Drug Name
NSC-115890
Synonyms
1,3-Naphthalenediol; 132-86-5; Naphthalene-1,3-diol; 1,3-DIHYDROXYNAPHTHALENE; Naphthoresorcinol; Naphthoresoucinol; 3-Hydroxybenzocyclohexadien-1-one; Naphthoresorcin; CCRIS 7896; UNII-5X457YEW8Y; NSC 115890; AI3-08780; EINECS 205-079-7; NSC-115890; BRN 2044002; 5X457YEW8Y; XOOMNEFVDUTJPP-UHFFFAOYSA-N; MFCD00003965; AK-47815; N-2150; 1,3-Dihydroxynaphthalene, 99+%; 1-Hydroxy-3-naphthol; ACMC-1BVWB; Naphthalenediol-(1,3); 2,4-dihydroxynaphthalene; AC1L1RBY; 1,3-dihydroxy-naphthalene; WLN: L66J BQ DQ; SCHEMBL28681; 4-06-00-06543 (Beilst
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) 160.17
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H8O2
IUPAC Name
naphthalene-1,3-diol
Canonical SMILES
C1=CC=C2C(=C1)C=C(C=C2O)O
InChI
InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H
InChIKey
XOOMNEFVDUTJPP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8601
ChEBI ID
CHEMBL381547
CAS Number
132-86-5
TTD ID
D04PMX
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 2 (NQO2) TTJLP0R NQO2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Transient receptor potential cation channel subfamily A member 1 (TRPA1) OTRDIR5M TRPA1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
2 Electrophilic components of diesel exhaust particles (DEP) activate transient receptor potential ankyrin-1 (TRPA1): a probable mechanism of acute pulmonary toxicity for DEP. Chem Res Toxicol. 2011 Jun 20;24(6):950-9. doi: 10.1021/tx200123z. Epub 2011 May 25.