4,4'-[4-Fluoro-2-methyl-7-({4-[4-(2,3,4,6-tetrafluorophenyl)-butoxy]phenyl}ethynyl)-1H-indole-1,3-diyl]dibutanoic Acid

ID: ALA3597632

Chembl Id: CHEMBL3597632

PubChem CID: 46830963

Max Phase: Preclinical

Molecular Formula: C35H32F5NO5

Molecular Weight: 641.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(CCCC(=O)O)c2c(F)ccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O

Standard InChI:  InChI=1S/C35H32F5NO5/c1-21-25(7-4-8-30(42)43)32-27(36)17-14-23(35(32)41(21)18-5-9-31(44)45)13-10-22-11-15-24(16-12-22)46-19-3-2-6-26-28(37)20-29(38)34(40)33(26)39/h11-12,14-17,20H,2-9,18-19H2,1H3,(H,42,43)(H,44,45)

Standard InChI Key:  HOXJOAWSVADHMC-UHFFFAOYSA-N

Associated Targets(Human)

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CYSLTR1 Cysteinyl leukotriene receptor 1 (781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
cysLT2R Cysteinyl leukotriene receptor 2 (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cavia porcellus (23802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 641.63Molecular Weight (Monoisotopic): 641.2201AlogP: 7.72#Rotatable Bonds: 14
Polar Surface Area: 88.76Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.95CX Basic pKa: CX LogP: 8.60CX LogD: 2.62
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.05Np Likeness Score: -0.77

References

1. Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K..  (2015)  Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma.,  58  (15): [PMID:26200813] [10.1021/acs.jmedchem.5b00741]

Source