(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-methoxyphenyl)-2-oxoethyl)-3-hydroxy-N-methylisoxazole-5-carboxamide

ID: ALA4213410

Chembl Id: CHEMBL4213410

PubChem CID: 86566371

Max Phase: Preclinical

Molecular Formula: C23H25F2N3O5Si

Molecular Weight: 489.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1

Standard InChI:  InChI=1S/C23H25F2N3O5Si/c1-28(23(31)18-12-19(29)27-33-18)20(13-6-8-15(32-2)9-7-13)22(30)26-14-10-16(24)21(17(25)11-14)34(3,4)5/h6-12,20H,1-5H3,(H,26,30)(H,27,29)/t20-/m1/s1

Standard InChI Key:  DSPIRKOGNQDWIV-HXUWFJFHSA-N

Associated Targets(Human)

RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin PPAR delta/gamma (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 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: 489.55Molecular Weight (Monoisotopic): 489.1532AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Kono M, Oda T, Tawada M, Imada T, Banno Y, Taya N, Kawamoto T, Tokuhara H, Tomata Y, Ishii N, Ochida A, Fukase Y, Yukawa T, Fukumoto S, Watanabe H, Uga K, Shibata A, Nakagawa H, Shirasaki M, Fujitani Y, Yamasaki M, Shirai J, Yamamoto S..  (2018)  Discovery of orally efficacious RORγt inverse agonists. Part 2: Design, synthesis, and biological evaluation of novel tetrahydroisoquinoline derivatives.,  26  (2): [PMID:29258712] [10.1016/j.bmc.2017.12.008]
2. Shirai J, Tomata Y, Kono M, Ochida A, Fukase Y, Sato A, Masada S, Kawamoto T, Yonemori K, Koyama R, Nakagawa H, Nakayama M, Uga K, Shibata A, Koga K, Okui T, Shirasaki M, Skene R, Sang B, Hoffman I, Lane W, Fujitani Y, Yamasaki M, Yamamoto S..  (2018)  Discovery of orally efficacious RORγt inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds.,  26  (2): [PMID:29262987] [10.1016/j.bmc.2017.12.006]

Source