Details of the Drug

General Information of Drug (ID: DM129T7)

Drug Name

CROMOGLYCATE LISETIL HYDROCHLORIDE

Synonyms

Diethyl L-lysylcromoglycate dihydrochloride; KY-556; N-556; Cromoglycate lisetil hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

652.6

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C33H36N2O12
IUPAC Name: ethyl 5-[2-[(2S)-2,6-diaminohexanoyl]oxy-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
Canonical SMILES: CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)[C@H](CCCCN)N
InChI: InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1
InChIKey: NGJJDHCBOKNREV-FQEVSTJZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium-activated potassium channel KCa1.1 (KCNMA1)	TTE87WJ	KCMA1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Calcium-activated potassium channel KCa1.1 (KCNMA1)	DTT	KCNMA1	4.48E-03	0.19	0.7

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01722812) Cromoglicate in Psoriasis. U.S. National Institutes of Health.
2	The significance of chloride in the inhibitory action of disodium cromoglycate on immunologically-stimulated rat peritoneal mast cells. Biochim Biophys Acta. 2011 Sep;1810(9):867-74.