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Compounds
ALA3605533

(R)-N-(1-(1-Ethyl-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)-4-fluorobenzenesulfonamide

ID: ALA3605533

Chembl Id: CHEMBL3605533

PubChem CID: 59177065

Max Phase: Preclinical

Molecular Formula: C18H17F4N3O2S

Molecular Weight: 415.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCn1c([C@@H](C)NS(=O)(=O)c2ccc(F)cc2)nc2ccc(C(F)(F)F)cc21

Standard InChI: InChI=1S/C18H17F4N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1

Standard InChI Key: CUXYCPLCNZQYIO-LLVKDONJSA-N

Alternative Forms

Parent:

ALA3605533
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide

Associated Targets(Human)

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

Liver microsome (8277 Activities)

Explore this target

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

Associated Targets(non-human)

S1pr1 Sphingosine 1-phosphate receptor 1 (25 Activities)

Discover Target: S1pr1

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

Mus musculus (284745 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: 415.41	Molecular Weight (Monoisotopic): 415.0978	AlogP: 4.25	#Rotatable Bonds: 5
Polar Surface Area: 63.99	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.73	CX Basic pKa: 4.49	CX LogP: 4.06	CX LogD: 4.05
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.63	Np Likeness Score: -2.01

References

1. Hennessy EJ, Oza V, Adam A, Byth K, Castriotta L, Grewal G, Hamilton GA, Kamhi VM, Lewis P, Li D, Lyne P, Öster L, Rooney MT, Saeh JC, Sha L, Su Q, Wen S, Xue Y, Yang B.. (2015) Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity., 58 (17): [PMID:26291341] [10.1021/acs.jmedchem.5b01078]

Source

Source(1):

Scientific Literature