N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-4-(dimethylamino)benzene-1-sulfonamide

ID: ALA5274803

Max Phase: Preclinical

Molecular Formula: C22H18N2O6S

Molecular Weight: 438.46

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1

Standard InChI:  InChI=1S/C22H18N2O6S/c1-24(2)12-7-9-13(10-8-12)31(29,30)23-17-11-16-18(22(28)21(17)27)20(26)15-6-4-3-5-14(15)19(16)25/h3-11,23,27-28H,1-2H3

Standard InChI Key:  CJPMCWRDXYBEBQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274803

   ---

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: 438.46

Molecular Weight (Monoisotopic): 438.0886

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 124.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.11

CX Basic pKa: 2.38

CX LogP: 4.21

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.38

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