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Compounds
ALA3403190

4-(3-(Carboxymethyl)-4-{(E)-2-[4-(4-phenoxybutoxy)phenyl]vinyl}-1H-indol-1-yl)butanoic acid

ID: ALA3403190

Chembl Id: CHEMBL3403190

Cas Number: 908131-71-5

PubChem CID: 11853184

Max Phase: Preclinical

Molecular Formula: C32H33NO6

Molecular Weight: 527.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21

Standard InChI: InChI=1S/C32H33NO6/c34-30(35)12-7-19-33-23-26(22-31(36)37)32-25(8-6-11-29(32)33)16-13-24-14-17-28(18-15-24)39-21-5-4-20-38-27-9-2-1-3-10-27/h1-3,6,8-11,13-18,23H,4-5,7,12,19-22H2,(H,34,35)(H,36,37)/b16-13+

Standard InChI Key: LQAREGHVTIHGAM-DTQAZKPQSA-N

Alternative Forms

Parent:

ALA3403190
4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic Acid

Associated Targets(Human)

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

Discover Target: CYSLTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (135 Activities)

Discover Target: CYSLTR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 527.62	Molecular Weight (Monoisotopic): 527.2308	AlogP: 6.54	#Rotatable Bonds: 15
Polar Surface Area: 97.99	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.00	CX Basic pKa: ┄	CX LogP: 6.34	CX LogD: 0.56
Aromatic Rings: 4	Heavy Atoms: 39	QED Weighted: 0.13	Np Likeness Score: -0.38

References

1. Itadani S, Takahashi S, Ima M, Sekiguchi T, Aratani Y, Egashira H, Matsumura N, Inoue A, Yonetomi Y, Fujita M, Nakayama Y, Takeuchi J.. (2015) Discovery of a potent, orally available dual CysLT₁ and CysLT₂ antagonist with dicarboxylic acid., 23 (9): [PMID:25800431] [10.1016/j.bmc.2015.03.011]
2. 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

Source(1):

Scientific Literature