Details of the Drug

General Information of Drug (ID: DM9GO8Y)

Drug Name

3,3'-(1,2,4,5-tetrazine-3,6-diyl)diphenol

Synonyms

3,3'-(1,2,4,5-tetrazine-3,6-diyl)diphenol; MLS002706401; 71123-38-1; 3-[6-(3-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol; NSC111295; AC1Q4XDI; AC1L6N8F; SCHEMBL1180643; cid_269792; CHEMBL457636; CTK5D3544; BDBM25867; DTXSID10296755; YDADTNARCJIMQM-UHFFFAOYSA-N; ZINC1703222; AKOS030537993; NSC-111295; hydroxyphenyl substituted tetrazine, 39

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)

266.25

Topological Polar Surface Area (xlogp)

1.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H10N4O2
IUPAC Name: 3-[6-(3-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=NN=C(N=N2)C3=CC(=CC=C3)O
InChI: InChI=1S/C14H10N4O2/c19-11-5-1-3-9(7-11)13-15-17-14(18-16-13)10-4-2-6-12(20)8-10/h1-8,19-20H
InChIKey: YDADTNARCJIMQM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 269792
CAS Number: 71123-38-1
TTD ID: D0R3HP

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]

------------------------------------------------------------------------------------

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.