Details of the Drug

General Information of Drug (ID: DM2NHLW)

Drug Name

EPTALOPROST

Synonyms

Eptaprost; ZK-97959; Eptaloprost; (5E)-16(S)-13,14-Didehydro-1a,1b-dihomo-16,20-dimethyl-3-oxa-18,18,19,19-tetrahydro-6a-carbaprostaglandin-I2; 4-[2-[(2E,3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiynyl]hexahydro-2(1H)-pentalenylidene]ethoxy]butyric acid

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

402.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H34O5
IUPAC Name: 4-[(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]butanoic acid
Canonical SMILES: CCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COCCCC(=O)O)/C2)O)O
InChI: InChI=1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1
InChIKey: MAUUNYHAXGTMMQ-AMXXQSRZSA-N

Cross-matching ID

PubChem CID: 6436047
CAS Number: 90693-76-8
TTD ID: D0M4LC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostacyclin receptor (PTGIR)	TTOFYT1	PI2R_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostacyclin receptor (PTGIR)	DTT	PTGIR	7.12E-02	-0.13	-0.33

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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 800003249)
2	Bioactivation of eptaloprost in animals and man. Prostaglandins. 1993 Aug;46(2):177-89.