2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate

ID: ALA5282807

Max Phase: Preclinical

Molecular Formula: C22H15NO8S

Molecular Weight: 453.43

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccccc1S(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3

Standard InChI Key:  NEUJCAPQABFKCJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.1425   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5719    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282807

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.43

Molecular Weight (Monoisotopic): 453.0518

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 147.07

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.09

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.02

References

1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J..  (2022)  Targeting PGAM1 in cancer: An emerging therapeutic opportunity.,  244  [PMID:36215859] [10.1016/j.ejmech.2022.114798]

Source

Source(1):

• Scientific Literature