4-(N-([1,1'-biphenyl]-4-ylmethyl)-2-(N,4-dimethylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid

ID: ALA5279594

Max Phase: Preclinical

Molecular Formula: C30H28N2O6S

Molecular Weight: 544.63

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1

Standard InChI:  InChI=1S/C30H28N2O6S/c1-21-8-15-26(16-9-21)39(37,38)31(2)20-29(34)32(25-14-17-27(30(35)36)28(33)18-25)19-22-10-12-24(13-11-22)23-6-4-3-5-7-23/h3-18,33H,19-20H2,1-2H3,(H,35,36)

Standard InChI Key:  DJKGLKUCCOIDET-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5279594

    ---

Associated Targets(Human)

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 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: 544.63Molecular Weight (Monoisotopic): 544.1668AlogP: 4.92#Rotatable Bonds: 9
Polar Surface Area: 115.22Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.85CX Basic pKa: CX LogP: 5.69CX LogD: 2.20
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.31Np Likeness Score: -1.27

References

1. Huang Q, Zhong Y, Dong H, Zheng Q, Shi S, Zhu K, Qu X, Hu W, Zhang X, Wang Y..  (2020)  Revisiting signal transducer and activator of transcription 3 (STAT3) as an anticancer target and its inhibitor discovery: Where are we and where should we go?,  187  [PMID:31810784] [10.1016/j.ejmech.2019.111922]

Source