(R)-Methyl 2-(N-((2-(4-(benzyloxy)phenyl)-5-methyloxazol-4-yl)methyl)-4-methoxyphenylsulfonamido)-3-methylbutanoate

ID: ALA5207337

Chembl Id: CHEMBL5207337

PubChem CID: 168297444

Max Phase: Preclinical

Molecular Formula: C31H34N2O7S

Molecular Weight: 578.69

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H](C(C)C)N(Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1C)S(=O)(=O)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C31H34N2O7S/c1-21(2)29(31(34)38-5)33(41(35,36)27-17-15-25(37-4)16-18-27)19-28-22(3)40-30(32-28)24-11-13-26(14-12-24)39-20-23-9-7-6-8-10-23/h6-18,21,29H,19-20H2,1-5H3/t29-/m1/s1

Standard InChI Key:  YFOOPXOIUVEKDU-GDLZYMKVSA-N

Alternative Forms

  1. Parent:

    ALA5207337

    ---

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: 578.69Molecular Weight (Monoisotopic): 578.2087AlogP: 5.63#Rotatable Bonds: 12
Polar Surface Area: 108.17Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 0.58CX LogP: 5.49CX LogD: 5.49
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.20Np Likeness Score: -1.02

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