(R)-N-Hydroxy-2-(4-methoxy-N-((5-methyl-2-(3,4,5-trimethoxyphenyl)oxazol-4-yl)methyl)phenylsulfonamido)-3-methylbutanamide

ID: ALA5190424

Chembl Id: CHEMBL5190424

PubChem CID: 168281203

Max Phase: Preclinical

Molecular Formula: C26H33N3O9S

Molecular Weight: 563.63

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2nc(-c3cc(OC)c(OC)c(OC)c3)oc2C)[C@@H](C(=O)NO)C(C)C)cc1

Standard InChI:  InChI=1S/C26H33N3O9S/c1-15(2)23(25(30)28-31)29(39(32,33)19-10-8-18(34-4)9-11-19)14-20-16(3)38-26(27-20)17-12-21(35-5)24(37-7)22(13-17)36-6/h8-13,15,23,31H,14H2,1-7H3,(H,28,30)/t23-/m1/s1

Standard InChI Key:  PVRDUZQSXGTTSY-HSZRJFAPSA-N

Alternative Forms

  1. Parent:

    ALA5190424

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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: 563.63Molecular Weight (Monoisotopic): 563.1938AlogP: 3.41#Rotatable Bonds: 12
Polar Surface Area: 149.66Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.71CX Basic pKa: 0.49CX LogP: 2.49CX LogD: 2.47
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.25Np Likeness Score: -0.82

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