Details of the Drug

General Information of Drug (ID: DM9G3UD)

Drug Name

SQ-29548

Synonyms

7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(221)hept-2-yl)-5-heptenoic acid; SQ 28053; (Z)-7-[(1R,4S,5R,6R)-5-[(2-(phenylcarbamoyl)hydrazinyl)methyl]-7-oxabicyclo[221]heptan-6-yl]hept-5-enoic acid; 98672-91-4; 98299-61-7; [3H]SQ29548; SQ-28053; [3H]SQ-29548; [3H]-SQ29548; [3H]SQ-28053; GTPL1985; GTPL1980; 5-Heptenoic acid, 7-((1R,2R,3R,4S)-3-((2-((phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(221)hept-2-yl)-, (5Z)-rel-; 5-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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

387.5

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H29N3O4
IUPAC Name: (Z)-7-[(1R,2R,3R,4S)-3-[[2-(phenylcarbamoyl)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=CC=C3
InChI: InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18-,19+/m1/s1
InChIKey: RJNDVCNWVBWHLY-OQMICVBCSA-N

Cross-matching ID

PubChem CID: 6437074
CAS Number: 98299-61-7
TTD ID: D02IBM

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	Inhibitor	[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: 1985).
2	The utilization of recombinant prostanoid receptors to determine the affinities and selectivities of prostaglandins and related analogs. Biochim Biophys Acta. 2000 Jan 17;1483(2):285-93.