Details of the Drug

General Information of Drug (ID: DM5JUW0)

Drug Name

EM-800

Synonyms

EM-800; UNII-XCR716LECP; XCR716LECP; 182167-03-9; Em 800; SCH 57050; BIDD:ER0061; SCHEMBL1821303; CHEMBL308234; 189021-25-8; (s)-(+)-4-[7-(2,2-dimethyl-1-oxopropoxy)-4-meth-yl-2-[4-[2-(1-piperidinyl)-ethoxy]phenyl]-2h-1-benzopyran-3-yl]-phenyl 2,2-dimethylpropanoate

Indication

Disease Entry	ICD 11	Status	REF
Estrogen deficiency	FB83.0Y	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

625.8

Logarithm of the Partition Coefficient (xlogp)

8.2

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C39H47NO6
IUPAC Name: [4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate
Canonical SMILES: CC1=C([C@@H](OC2=C1C=CC(=C2)OC(=O)C(C)(C)C)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OC(=O)C(C)(C)C
InChI: InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3/t35-/m0/s1
InChIKey: OEKMGABCSLYWOP-DHUJRADRSA-N

Cross-matching ID

PubChem CID: 9873952
CAS Number: 182167-03-9
TTD ID: D0MU0S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009862)
2	EM-800, a novel antiestrogen, acts as a pure antagonist of the transcriptional functions of estrogen receptors alpha and beta. Endocrinology. 1998 Jan;139(1):111-8.