Details of the Drug

General Information of Drug (ID: DMN4QSW)

Drug Name

CI-949

Synonyms

CI 949; UNII-EM1J51043X; EM1J51043X; L-Arginine, compd. with 5-methoxy-3-(1-methylethoxy)-1-phenyl-N-1H-tetrazol-5-yl-1H-indole-2-carboxamide (1:1); OHOCQQJBKBVAFF-VWMHFEHESA-N; AC1L4M1L; AC1Q5G9U; 121530-58-3; SCHEMBL17041896; n5-(diaminomethylidene)-l-ornithine- 5-methoxy-1-phenyl-3-(propan-2-yloxy)-n-(2h-tetrazol-5-yl)-1h-indole-2-carboxamide(1:1); LS-21607; 5-Methoxy-3-(1-methylethoxy)-1-phenyl-N-1H-tetrazol-5-yl-1H-indole-2-carboxamide L-arginate salt; (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

392.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H20N6O3
IUPAC Name: 5-methoxy-1-phenyl-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)indole-2-carboxamide
Canonical SMILES: CC(C)OC1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C(=O)NC4=NNN=N4
InChI: InChI=1S/C20H20N6O3/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)
InChIKey: JPTSIWRGXIZEOO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 159563
CAS Number: 104961-19-5
TTD ID: D0KV4Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 1 (LTB4R)	TTN53ZF	LT4R1_HUMAN	Modulator	[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

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene B4 receptor 1 (LTB4R)	DTT	LTB4R	3.40E-01	0.21	0.53

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 800000104)
2	Inhibition of histamine, leukotriene C4/D4, and thromboxane B2 release from human leukocytes and human chopped lung mast cells by the allergic mediator release inhibitor, CI-949. J Allergy Clin Immunol. 1990 Dec;86(6 Pt 1):902-8.