4-(tert-butyl)-N-(1,2,8-trihydroxy-9-oxo-9H-xanthen-3-yl)benzenesulfonamide

ID: ALA4225083

PubChem CID: 145968759

Max Phase: Preclinical

Molecular Formula: C23H21NO7S

Molecular Weight: 455.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1

Standard InChI:  InChI=1S/C23H21NO7S/c1-23(2,3)12-7-9-13(10-8-12)32(29,30)24-14-11-17-19(22(28)20(14)26)21(27)18-15(25)5-4-6-16(18)31-17/h4-11,24-26,28H,1-3H3

Standard InChI Key:  RIZSKCOIMBFADC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4225083

    ---

Associated Targets(Human)

PGAM1 Tchem Phosphoglycerate mutase 1 (143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEL-S-133P L-lactate dehydrogenase (161 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PANC-1 (6144 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

Calculated Properties

Molecular Weight: 455.49Molecular Weight (Monoisotopic): 455.1039AlogP: 4.16#Rotatable Bonds: 3
Polar Surface Area: 137.07Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 6.76CX Basic pKa: CX LogP: 6.03CX LogD: 5.36
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.27Np Likeness Score: -0.10

References

1. Wang P, Jiang L, Cao Y, Zhang X, Chen B, Zhang S, Huang K, Ye D, Zhou L..  (2018)  Xanthone derivatives as phosphoglycerate mutase 1 inhibitors: Design, synthesis, and biological evaluation.,  26  (8): [PMID:29530347] [10.1016/j.bmc.2018.02.044]

Source