Details of the Drug

General Information of Drug (ID: DMT5LX0)

Drug Name

SQ-33600

Synonyms

UNII-3KF8M81W01; 3KF8M81W01; SQ-33600; SQ 33600; SQ 33,600; AC1L2ZMH; SCHEMBL5597751; 133983-25-2; Butanoic acid, 4-(((1-(4-fluorophenyl)-3-(1-methylethyl)-1H-indol-2-yl)ethynyl)hydroxyphosphinyl)-3-hydroxy-, disodium salt, (S)-; disodium (3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl-oxidophosphoryl]-3-hydroxybutanoate

Indication

Disease Entry	ICD 11	Status	REF
Hyperlipidaemia	5C80	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

487.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C23H21FNNa2O5P
IUPAC Name: disodium;(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl-oxidophosphoryl]-3-hydroxybutanoate
Canonical SMILES: CC(C)C1=C(N(C2=CC=CC=C21)C3=CC=C(C=C3)F)C#CP(=O)(C[C@H](CC(=O)[O-])O)[O-].[Na+].[Na+]
InChI: InChI=1S/C23H23FNO5P.2Na/c1-15(2)23-19-5-3-4-6-20(19)25(17-9-7-16(24)8-10-17)21(23)11-12-31(29,30)14-18(26)13-22(27)28;;/h3-10,15,18,26H,13-14H2,1-2H3,(H,27,28)(H,29,30);;/q;2*+1/p-2/t18-;;/m0../s1
InChIKey: FXHKSTYWSZZOBF-NTEVMMBTSA-L

Cross-matching ID

PubChem CID: 131696
CAS Number: 133983-25-2
TTD ID: D0Y3OR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_HUMAN	Inhibitor	[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

Hyperlipidaemia

ICD Disease Classification

5C80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

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 800002307)
2	Determination of SQ 33,600, a phosphinic acid containing HMG CoA reductase inhibitor, in human serum by high-performance liquid chromatography combined with ionspray mass spectrometry. Biol Mass Spectrom. 1992 Apr;21(4):189-94.