ID: ALA5277614

Max Phase: Preclinical

Molecular Formula: C14H8NNaO7S

Molecular Weight: 335.29

Representations

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)[O-])c(O)c2O.[Na+]

Standard InChI:  InChI=1S/C14H9NO7S.Na/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(13(18)14(10)19)15-23(20,21)22;/h1-5,15,18-19H,(H,20,21,22);/q;+1/p-1

Standard InChI Key:  RNIUBLGLQXSMFJ-UHFFFAOYSA-M

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

Properties

Molecular Weight: 335.29

Molecular Weight (Monoisotopic): 335.0100

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 141.00

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.97

CX Basic pKa:

CX LogP: 2.10

CX LogD: -0.42

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: 0.59

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