(R)-2-(4-Methoxy-N-((5-methyl-2-phenyloxazol-4-yl)methyl)phenylsulfonamido)-3-methylbutanoic acid

ID: ALA5181804

Chembl Id: CHEMBL5181804

PubChem CID: 168277580

Max Phase: Preclinical

Molecular Formula: C23H26N2O6S

Molecular Weight: 458.54

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)oc2C)[C@@H](C(=O)O)C(C)C)cc1

Standard InChI:  InChI=1S/C23H26N2O6S/c1-15(2)21(23(26)27)25(32(28,29)19-12-10-18(30-4)11-13-19)14-20-16(3)31-22(24-20)17-8-6-5-7-9-17/h5-13,15,21H,14H2,1-4H3,(H,26,27)/t21-/m1/s1

Standard InChI Key:  LJHHSGJTMYQGHC-OAQYLSRUSA-N

Alternative Forms

  1. Parent:

    ALA5181804

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Associated Targets(Human)

PDCD4 Tchem Programmed cell death protein 4 (60 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: 458.54Molecular Weight (Monoisotopic): 458.1512AlogP: 3.96#Rotatable Bonds: 9
Polar Surface Area: 109.94Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.67CX Basic pKa: 0.53CX LogP: 3.78CX LogD: 0.46
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.52Np Likeness Score: -1.05

References

1. Peng T, He Y, Wang T, Yu J, Ma X, Zhou Z, Sheng Y, Li L, Peng H, Li S, Zou J, Yuan Y, Zhao Y, Shi H, Li F, Liu W, Hu K, Lu X, Lu X, Zhang G, Wang F..  (2022)  Discovery of a Novel Small-Molecule Inhibitor Disrupting TRBP-Dicer Interaction against Hepatocellular Carcinoma via the Modulation of microRNA Biogenesis.,  65  (16.0): [PMID:35695407] [10.1021/acs.jmedchem.2c00189]

Source