(R)-2-(N-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methyl)-4-methoxyphenylsulfonamido)-3-methylbutanoic acid

ID: ALA5193885

Chembl Id: CHEMBL5193885

PubChem CID: 168287955

Max Phase: Preclinical

Molecular Formula: C23H25ClN2O6S

Molecular Weight: 492.98

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)oc2C)[C@@H](C(=O)O)C(C)C)cc1

Standard InChI:  InChI=1S/C23H25ClN2O6S/c1-14(2)21(23(27)28)26(33(29,30)19-11-9-18(31-4)10-12-19)13-20-15(3)32-22(25-20)16-5-7-17(24)8-6-16/h5-12,14,21H,13H2,1-4H3,(H,27,28)/t21-/m1/s1

Standard InChI Key:  ABMSPVUDEUETDI-OAQYLSRUSA-N

Alternative Forms

  1. Parent:

    ALA5193885

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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: 492.98Molecular Weight (Monoisotopic): 492.1122AlogP: 4.61#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: 3.61CX Basic pKa: 0.52CX LogP: 4.38CX LogD: 1.04
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.17

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