Details of the Drug

General Information of Drug (ID: DMR3T2D)

Drug Name

4-(3-(4-hydroxyphenyl)-1H-indol-2-yl)phenol

Synonyms

Phenol, 4,4'-indole-2,3-diyldi-; BRN 1541731; 4,4'-Indole-2,3-diyldiphenol; CHEMBL200232; 5890-93-7; 4-(3-(4-hydroxyphenyl)-1H-indol-2-yl)phenol; SCHEMBL7037980; AC1L46D4; DTXSID90207642; ZINC3638330; BDBM50175412; LS-104733; 4,4'-[1H-Indole-2,3-diyl]bis(phenol)

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)

301.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H15NO2
IUPAC Name: 4-[2-(4-hydroxyphenyl)-1H-indol-3-yl]phenol
Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI: InChI=1S/C20H15NO2/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21-20(19)14-7-11-16(23)12-8-14/h1-12,21-23H
InChIKey: MGOARPQWMKCCSF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 201385
CAS Number: 5890-93-7
TTD ID: D0U7KV

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	[1]
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Estrogen receptor beta selective ligands: discovery and SAR of novel heterocyclic ligands. Bioorg Med Chem Lett. 2005 Dec 15;15(24):5562-6.