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]
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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
CAS Number: 132-86-5
TTD ID: D04PMX

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.