ID: ALA5271735

Max Phase: Preclinical

Molecular Formula: C14H10N4O6S

Molecular Weight: 362.32

Representations

Canonical SMILES:  O=C1Nc2cc(S(=O)(=O)O)ccc2C1/N=N/c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H10N4O6S/c19-14-13(17-16-10-3-1-2-4-12(10)18(20)21)9-6-5-8(25(22,23)24)7-11(9)15-14/h1-7,13H,(H,15,19)(H,22,23,24)/b17-16+

Standard InChI Key:  HHIGCSXZUFDOGL-WUKNDPDISA-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: 362.32

Molecular Weight (Monoisotopic): 362.0321

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 151.33

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.70

CX Basic pKa:

CX LogP: 0.07

CX LogD: -0.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -0.90

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