ID: ALA5270661

Max Phase: Preclinical

Molecular Formula: C24H21N5O8S

Molecular Weight: 539.53

Representations

Canonical SMILES:  CCOC(=O)c1ccc(N2NC(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C24H21N5O8S/c1-2-37-24(31)16-5-9-18(10-6-16)28-23(30)22(21(27-28)15-3-11-19(12-4-15)29(32)33)26-25-17-7-13-20(14-8-17)38(34,35)36/h3-14,21,25,27H,2H2,1H3,(H,34,35,36)/b26-22-

Standard InChI Key:  XKRLRKPWCOJNPU-ROMGYVFFSA-N

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: 539.53

Molecular Weight (Monoisotopic): 539.1111

AlogP: 3.08

#Rotatable Bonds: 8

Polar Surface Area: 180.54

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.42

CX Basic pKa:

CX LogP: 2.42

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -1.01

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

• Scientific Literature