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

ID: ALA5270603

Max Phase: Preclinical

Molecular Formula: C24H20N2O6S

Molecular Weight: 464.50

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCCC3)cc1)c(O)c2O

Standard InChI:  InChI=1S/C24H20N2O6S/c27-21-16-5-1-2-6-17(16)22(28)20-18(21)13-19(23(29)24(20)30)25-33(31,32)15-9-7-14(8-10-15)26-11-3-4-12-26/h1-2,5-10,13,25,29-30H,3-4,11-12H2

Standard InChI Key:  FATFJWGBJFSTGQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5270603

   ---

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: 464.50

Molecular Weight (Monoisotopic): 464.1042

AlogP: 3.27

#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: 2.53

CX LogP: 4.61

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.51

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