4-(((7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-2-yl)thio)methyl)-3,5-difluoro-N-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)benzamide

ID: ALA4089352

PubChem CID: 118464747

Max Phase: Preclinical

Molecular Formula: C38H44F3N3O7S

Molecular Weight: 743.85

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC

Standard InChI: InChI=1S/C38H44F3N3O7S/c1-38(26-6-11-33(47-2)34(23-26)48-3)12-4-5-32-35(38)44(28-9-7-27(39)8-10-28)37(43-32)52-24-29-30(40)21-25(22-31(29)41)36(46)42-13-15-49-17-19-51-20-18-50-16-14-45/h6-11,21-23,45H,4-5,12-20,24H2,1-3H3,(H,42,46)

Standard InChI Key: LXMPXTRZHVACLM-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(non-human)

Gpbar1 G-protein coupled bile acid receptor 1 (577 Activities)

Discover Target: Gpbar1

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

Plasma (6361 Activities)

Explore this target

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

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

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

Calculated Properties

Molecular Weight: 743.85	Molecular Weight (Monoisotopic): 743.2852	AlogP: 6.01	#Rotatable Bonds: 19
Polar Surface Area: 113.30	Molecular Species: NEUTRAL	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.59	CX Basic pKa: 4.28	CX LogP: 5.99	CX LogD: 5.99
Aromatic Rings: 4	Heavy Atoms: 52	QED Weighted: 0.09	Np Likeness Score: -0.85

References

1. Zhang X, Wall M, Sui Z, Kauffman J, Hou C, Chen C, Du F, Kirchner T, Liang Y, Johnson DL, Murray WV, Demarest K.. (2017) Discovery of Orally Efficacious Tetrahydrobenzimidazoles as TGR5 Agonists for Type 2 Diabetes., 8 (5): [PMID:28523111] [10.1021/acsmedchemlett.7b00116]

4-(((7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-2-yl)thio)methyl)-3,5-difluoro-N-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source