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

ID: ALA4227227

PubChem CID: 145969523

Max Phase: Preclinical

Molecular Formula: C24H22N2O7S

Molecular Weight: 482.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(N4CCCCC4)cc3)c(O)c(O)c12

Standard InChI:  InChI=1S/C24H22N2O7S/c27-17-5-4-6-18-20(17)23(29)21-19(33-18)13-16(22(28)24(21)30)25-34(31,32)15-9-7-14(8-10-15)26-11-2-1-3-12-26/h4-10,13,25,27-28,30H,1-3,11-12H2

Standard InChI Key:  WVIRMARGNOLYSX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   32.4955  -23.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4227227

   ---

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: 482.51

Molecular Weight (Monoisotopic): 482.1148

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 140.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: 2.97

CX LogP: 5.45

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.28

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