Details of the Drug

General Information of Drug (ID: DMBHXTL)

Drug Name

WAY200070

Synonyms

WAY 200070; 440122-66-7; WAY-200070; CHEMBL188528; 7-BROMO-2-(4-HYDROXYPHENYL)-1,3-BENZOXAZOL-5-OL; 7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol; SCHEMBL3930187; ZINC9308; GTPL4052; CTK1D2551; DTXSID80432027; MolPort-023-276-777; BAAILVWEAXFTSF-UHFFFAOYSA-N; BCP28989; WAY-00005; BDBM50154088; ZINC138816775; AKOS024457585; CS-6398; HY-101271; RT-016254; B7386; 7-bromo-2-(4-hydroxyphenyl)-5-benzoxazolol; 5-Benzoxazolol, 7-bromo-2-(4-hydroxyphenyl)-; 7-bromo-2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol; WAY-200070, &gt

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)

306.11

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H8BrNO3
IUPAC Name: 7-bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
Canonical SMILES: C1=CC(=CC=C1C2=NC3=C(O2)C(=CC(=C3)O)Br)O
InChI: InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
InChIKey: BAAILVWEAXFTSF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 135418373
CAS Number: 440122-66-7
TTD ID: D06SCS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[2]
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4052).
2	Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands. J Med Chem. 2004 Oct 7;47(21):5021-40.