(R)-2-(4-(Ethylsulfonyl)phenyl)-N-(4-(6-methyl-1-(1-(p-tolyl)ethyl)-1H-benzo[d]imidazol-2-yl)phenyl)acetamide

ID: ALA5289748

Chembl Id: CHEMBL5289748

Max Phase: Preclinical

Molecular Formula: C33H33N3O3S

Molecular Weight: 551.71

Associated Items:

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1

Standard InChI:  InChI=1S/C33H33N3O3S/c1-5-40(38,39)29-17-9-25(10-18-29)21-32(37)34-28-15-13-27(14-16-28)33-35-30-19-8-23(3)20-31(30)36(33)24(4)26-11-6-22(2)7-12-26/h6-20,24H,5,21H2,1-4H3,(H,34,37)/t24-/m1/s1

Standard InChI Key:  IGPRUALXJOEVNF-XMMPIXPASA-N

Alternative Forms

  1. Parent:

    ALA5289748

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Associated Targets(Human)

RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H3 Tchem LXR-alpha (2891 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RORB Tchem Nuclear receptor ROR-beta (600 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RORA Tchem Nuclear receptor ROR-alpha (562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 551.71Molecular Weight (Monoisotopic): 551.2243AlogP: 6.90#Rotatable Bonds: 8
Polar Surface Area: 81.06Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.62CX Basic pKa: 4.90CX LogP: 7.10CX LogD: 7.10
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.23Np Likeness Score: -1.62

References

1. Wu X, Shen H, Zhang Y, Wang C, Li Q, Zhang C, Zhuang X, Li C, Shi Y, Xing Y, Xiang Q, Xu J, Wu D, Liu J, Xu Y..  (2021)  Discovery and Characterization of Benzimidazole Derivative XY123 as a Potent, Selective, and Orally Available RORγ Inverse Agonist.,  64  (12.0): [PMID:34121397] [10.1021/acs.jmedchem.1c00763]

Source