Details of the Drug

General Information of Drug (ID: DM4O2VC)

Drug Name

3,3'-(1,2,4-Thiadiazol-2,5-diyl)diphenol

Synonyms

3,3'-(1,3,4-Thiadiazole-2,5-diyl)diphenol; 155877-54-6; CHEMBL450189; SCHEMBL1180710; BDBM25837; CTK0E7552; DTXSID00618942; KZZBPNSRBQBVII-UHFFFAOYSA-N; hydroxyphenyl substituted thiadiazole, 9; 2,5-Bis(3-hydroxyphenyl)-1,3,4-thiadiazole; Phenol, 3,3'-(1,3,4-thiadiazole-2,5-diyl)bis-

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)

270.31

Topological Polar Surface Area (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H10N2O2S
IUPAC Name: 3-[5-(3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=NN=C(S2)C3=CC(=CC=C3)O
InChI: InChI=1S/C14H10N2O2S/c17-11-5-1-3-9(7-11)13-15-16-14(19-13)10-4-2-6-12(18)8-10/h1-8,17-18H
InChIKey: KZZBPNSRBQBVII-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 21861202
CAS Number: 155877-54-6
TTD ID: D0R5WV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1)	TTIWB6L	DHB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as p... J Med Chem. 2008 Nov 13;51(21):6725-39.
2	Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. J Med Chem. 2008 Jul 24;51(14):4188-99.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Substituted 6-phenyl-2-naphthols. Potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1): design,... J Med Chem. 2008 Aug 14;51(15):4685-98.
5	Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.
6	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.