Details of the Drug

General Information of Drug (ID: DMZBQ4I)

Drug Name

SQ-33961

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

508.6

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C30H40N2O5
IUPAC Name: 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
Canonical SMILES: C1CCC(CC1)CCCCNC(=O)C2=COC(=N2)[C@@H]3[C@H]4CC[C@@H]([C@@H]3CC5=CC=CC=C5CCC(=O)O)O4
InChI: InChI=1S/C30H40N2O5/c33-27(34)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)30-32-24(19-36-30)29(35)31-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-26,28H,1-3,6-10,13-18H2,(H,31,35)(H,33,34)/t23-,25-,26+,28-/m0/s1
InChIKey: MWTFNTGEEFCRGV-ZEIIVYBKSA-N

Cross-matching ID

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Thrombosis

ICD Disease Classification

DB61-GB90

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)

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 800001755)
2	Conformationally-restricted analogs of TXA2 antagonist SQ 33,961: Receptor binding conformation of the carboxyl sidechain. Bioorganic & Medicinal Chemistry Letters Volume 1, Issue 9, 1991, Pages 465-470.