(R)-5-(N-((5-cyclohexylpyridin-2-yl)methyl)-1-(perfluorophenylsulfonyl)azetidine-2-carboxamido)picolinic acid

ID: ALA4780608

PubChem CID: 151437514

Max Phase: Preclinical

Molecular Formula: C28H25F5N4O5S

Molecular Weight: 624.59

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cn1

Standard InChI:  InChI=1S/C28H25F5N4O5S/c29-21-22(30)24(32)26(25(33)23(21)31)43(41,42)37-11-10-20(37)27(38)36(18-8-9-19(28(39)40)35-13-18)14-17-7-6-16(12-34-17)15-4-2-1-3-5-15/h6-9,12-13,15,20H,1-5,10-11,14H2,(H,39,40)/t20-/m1/s1

Standard InChI Key:  PDUYXHAKBPQUGI-HXUWFJFHSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4780608

    ---

Associated Targets(non-human)

Stat3 Signal transducer and activator of transcription 3 (376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 624.59Molecular Weight (Monoisotopic): 624.1466AlogP: 4.91#Rotatable Bonds: 8
Polar Surface Area: 120.77Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 1.05CX Basic pKa: 5.21CX LogP: 2.61CX LogD: 0.95
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.21Np Likeness Score: -1.06

References

1. Brotherton-Pleiss C,Yue P,Zhu Y,Nakamura K,Chen W,Fu W,Kubota C,Chen J,Alonso-Valenteen F,Mikhael S,Medina-Kauwe L,Tius MA,Lopez-Tapia F,Turkson J.  (2021)  Discovery of Novel Azetidine Amides as Potent Small-Molecule STAT3 Inhibitors.,  64  (1.0): [PMID:33352047] [10.1021/acs.jmedchem.0c01705]

Source