Details of the Drug

General Information of Drug (ID: DM0GKMA)

Drug Name

[125I]SQ-29548

Synonyms

[125I]SQ-29548; GTPL1983; (5Z)-7-[(1S,2R,3R,4R)-3-{[({[4-(125I)iodophenyl]carbamoyl}amino)amino]methyl}-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic 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): 1

Molecular Weight (mw)

511.4

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H28IN3O4
IUPAC Name: (Z)-7-[(1S,2R,3R,4R)-3-[[2-[(4-(125I)iodanylphenyl)carbamoyl]hydrazinyl]methyl]-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)CNNC(=O)NC3=CC=C(C=C3)[125I]
InChI: InChI=1S/C21H28IN3O4/c22-14-7-9-15(10-8-14)24-21(28)25-23-13-17-16(18-11-12-19(17)29-18)5-3-1-2-4-6-20(26)27/h1,3,7-10,16-19,23H,2,4-6,11-13H2,(H,26,27)(H2,24,25,28)/b3-1-/t16-,17+,18+,19-/m1/s1/i22-2
InChIKey: AMZRVJWBVXWSAC-BYMOSMHDSA-N

Cross-matching ID

PubChem CID: 73755025
TTD ID: D09NFY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Thromboxane A2 receptor (TBXA2R)	DTT	TBXA2R	2.78E-04	-0.11	-0.31

Molecular Expression Atlas (MEA)

MEA Detail

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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: 1983).
2	Characterization of [5,6-3H]SQ 29,548 as a high affinity radioligand, binding to thromboxane A2/prostaglandin H2-receptors in human platelets. J Pharmacol Exp Ther. 1988 Jun;245(3):786-92.