N-(1,2,8-trihydroxy-9-oxo-9H-xanthen-3-yl)naphthalene-1-sulfonamide

ID: ALA4227402

PubChem CID: 145968862

Max Phase: Preclinical

Molecular Formula: C23H15NO7S

Molecular Weight: 449.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc4ccccc34)c(O)c(O)c12

Standard InChI:  InChI=1S/C23H15NO7S/c25-15-8-4-9-16-19(15)22(27)20-17(31-16)11-14(21(26)23(20)28)24-32(29,30)18-10-3-6-12-5-1-2-7-13(12)18/h1-11,24-26,28H

Standard InChI Key:  UIQSDCZBQNDLLV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.8549  -16.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4227402

   ---

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: 449.44

Molecular Weight (Monoisotopic): 449.0569

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 137.07

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.46

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 4.66

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.04

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