Details of the Drug

General Information of Drug (ID: DMJAPML)

Drug Name

I-BOP

Synonyms

I-BOP; 128719-90-4; AC1NSK5B; GTPL1938; CHEMBL2113346; C23H29IO5; BDBM82512; ZINC13649924; 1795AH; CAS_128719-90-4; (Z)-7-[(1S,4R,5R,6R)-5-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid; (Z)-7-[(1S,2R,3R,4R)-3-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid; 7-[(1S,2R,3R,4R)-3-[(1E,3R)-3-HYDROXY-4-(4-IODOPHENOXY)-1-BUTENYL]-7-OXABICYCLO[2.2.1]HEPT-2-YL]-5Z-HEPTENOIC ACID

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

512.4

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H29IO5
IUPAC Name: (Z)-7-[(1S,2R,3R,4R)-3-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
Canonical SMILES: C1C[C@@H]2[C@@H]([C@H]([C@H]1O2)C/C=C\\CCCC(=O)O)/C=C/[C@H](COC3=CC=C(C=C3)I)O
InChI: InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
InChIKey: UYFMSCHBODMWON-HBHIRWTLSA-N

Cross-matching ID

PubChem CID: 5311175
TTD ID: D0X5MA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP3 (PTGER3)	TTPNGDE	PE2R3_HUMAN	Agonist	[2]
Prostaglandin F2-alpha receptor (PTGFR)	TTT2ZAR	PF2R_HUMAN	Agonist	[2]
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin F2-alpha receptor (PTGFR)	DTT	PTGFR	8.25E-02	-0.05	-0.14

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 1938).
2	Ligand binding specificities of the eight types and subtypes of the mouse prostanoid receptors expressed in Chinese hamster ovary cells. Br J Pharmacol. 1997 Sep;122(2):217-24.