4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-(2-(trifluoromethyl)benzyl)phenylsulfonamido)acetamido)-2-hydroxybenzoic acid

ID: ALA2431955

PubChem CID: 73333953

Max Phase: Preclinical

Molecular Formula: C36H30F8N2O6S

Molecular Weight: 770.70

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O

Standard InChI:  InChI=1S/C36H30F8N2O6S/c37-29-30(38)32(40)34(33(41)31(29)39)53(51,52)45(18-23-8-4-5-9-26(23)36(42,43)44)19-28(48)46(24-14-15-25(35(49)50)27(47)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h4-5,8-16,21,47H,1-3,6-7,17-19H2,(H,49,50)

Standard InChI Key:  UEUVIKQOEXBPOQ-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STAT5A Tchem Signal transducer and activator of transcription 5A (227 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JJN-3 (67 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RPMI-8226 (44974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MM-2 (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-AML2 (350 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Biocomponents

Calculated Properties

Molecular Weight: 770.70Molecular Weight (Monoisotopic): 770.1697AlogP: 8.28#Rotatable Bonds: 11
Polar Surface Area: 115.22Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 2.85CX Basic pKa: CX LogP: 8.96CX LogD: 5.47
Aromatic Rings: 4Heavy Atoms: 53QED Weighted: 0.09Np Likeness Score: -1.02

References

1. Page BD, Croucher DC, Li ZH, Haftchenary S, Jimenez-Zepeda VH, Atkinson J, Spagnuolo PA, Wong YL, Colaguori R, Lewis AM, Schimmer AD, Trudel S, Gunning PT..  (2013)  Inhibiting aberrant signal transducer and activator of transcription protein activation with tetrapodal, small molecule Src homology 2 domain binders: promising agents against multiple myeloma.,  56  (18): [PMID:23968501] [10.1021/jm3017255]
2. Zhou, Haibin and 18 more authors.  2019-12-26  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.  [PMID:31747516]

Source