ID: ALA5179731

Max Phase: Preclinical

Molecular Formula: C12H12N6O6S2

Molecular Weight: 400.40

Representations

Canonical SMILES:  O=S(=O)(O)Cc1cn(-c2cccc(-n3cc(CS(=O)(=O)O)nn3)c2)nn1

Standard InChI:  InChI=1S/C12H12N6O6S2/c19-25(20,21)7-9-5-17(15-13-9)11-2-1-3-12(4-11)18-6-10(14-16-18)8-26(22,23)24/h1-6H,7-8H2,(H,19,20,21)(H,22,23,24)

Standard InChI Key:  MHTXKCJBHOPMNO-UHFFFAOYSA-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: 400.40

Molecular Weight (Monoisotopic): 400.0260

AlogP: -0.38

#Rotatable Bonds: 6

Polar Surface Area: 170.16

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.93

CX Basic pKa: 0.24

CX LogP: -2.44

CX LogD: -4.71

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.04

References

1. Das A, Dasgupta S, Pathak T..  (2022)  Crescent-shaped meta-substituted benzene derivatives as a new class of non-nucleoside ribonuclease A inhibitors.,  71  [PMID:35944385] [10.1016/j.bmc.2022.116888]

Source

Source(1):

• Scientific Literature