Details of the Drug

General Information of Drug (ID: DMBIDQX)

Drug Name

MDL-43291

Synonyms

Mdl 43291; Mdl 43,291; AC1MI0EN; ((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid; (4aalpha,7Z,8beta,8abeta)-((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid; Acetic acid, ((octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)-, (4aalpha,7Z,8beta,8abeta)-; 2-[[(2Z,4aS,8S,8aS)-2-(2-oxotetradecan-7-ylidene)-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]sulfanyl]acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

438.7

Logarithm of the Partition Coefficient (xlogp)

8.1

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H42O4S
IUPAC Name: 2-[[(4aR,7E,8R,8aR)-2-oxo-7-tetradecylidene-4,4a,5,6,8,8a-hexahydro-3H-chromen-8-yl]sulfanyl]acetic acid
Canonical SMILES: CCCCCCCCCCCCC/C=C/1\\CC[C@@H]2CCC(=O)O[C@H]2[C@@H]1SCC(=O)O
InChI: InChI=1S/C25H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20-17-18-23(28)29-24(20)25(21)30-19-22(26)27/h14,20,24-25H,2-13,15-19H2,1H3,(H,26,27)/b21-14+/t20-,24-,25-/m1/s1
InChIKey: GKTHCWOVKAXGOW-HTJMSZESSA-N

Cross-matching ID

PubChem CID: 14430182
TTD ID: D09ZVR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene CysLT1 receptor (CYSLTR1)	TTGKOY9	CLTR1_HUMAN	Modulator	[2]
Leukotriene CysLT2 receptor (CYSLTR2)	TT0PZR5	CLTR2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene CysLT1 receptor (CYSLTR1)	DTT	CYSLTR1	1.96E-02	0.24	0.43
Leukotriene CysLT2 receptor (CYSLTR2)	DTT	CYSLTR2	1.40E-03	-0.24	-0.52

Molecular Expression Atlas (MEA)

MEA Detail

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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 800000087)
2	Conformationally restricted leukotriene receptor antagonists: [(octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio]ace tic acids. Pharmacology. 1990;40(5):271-6.