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

ID: ALA4228862

PubChem CID: 145989708

Max Phase: Preclinical

Molecular Formula: C25H23NO7S

Molecular Weight: 481.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)c(O)c12

Standard InChI:  InChI=1S/C25H23NO7S/c27-18-7-4-8-19-21(18)24(29)22-20(33-19)13-17(23(28)25(22)30)26-34(31,32)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h4,7-14,26-28,30H,1-3,5-6H2

Standard InChI Key:  RUVMFKVDJHUVCQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4228862

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 481.53

Molecular Weight (Monoisotopic): 481.1195

AlogP: 4.91

#Rotatable Bonds: 4

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.76

CX Basic pKa: ┄

CX LogP: 6.60

CX LogD: 5.93

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.24

Np 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

Source(1):

• Scientific Literature