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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL457636
CAS Number
71123-38-1
TTD ID
D0R3HP
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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) 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.