Details of the Drug

General Information of Drug (ID: DMXZRND)

Drug Name

EFFUSOL

Synonyms

EFFUSOL; 73166-28-6; NSC 371300; 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol; UNII-S436Y000RU; CHEMBL205119; S436Y000RU; 1-methyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol; NSC-371300; 2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1-methyl-; NSC371300; AC1L2PII; AC1Q7B8H; CTK8D4698; DTXSID00223419; MolPort-042-624-482; ZINC1588038; BDBM50180512; FT-0667825

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)

252.31

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H16O2
IUPAC Name: 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol
Canonical SMILES: CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O
InChI: InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3
InChIKey: GEXAPRXWKRZPCK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 100801
CAS Number: 73166-28-6
TTD ID: D0W4WF

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	6H-Benzo[c]chromen-6-one derivatives as selective ERbeta agonists. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1468-72.