ID: ALA5174669

Max Phase: Preclinical

Molecular Formula: C14H22N6O10S2

Molecular Weight: 498.50

Representations

Canonical SMILES:  O=S(=O)(O)CCn1cc(COC[C@@H]2O[C@H](Cn3cc(CS(=O)(=O)O)nn3)[C@@H](O)[C@H]2O)nn1

Standard InChI:  InChI=1S/C14H22N6O10S2/c21-13-11(5-20-4-10(16-18-20)8-32(26,27)28)30-12(14(13)22)7-29-6-9-3-19(17-15-9)1-2-31(23,24)25/h3-4,11-14,21-22H,1-2,5-8H2,(H,23,24,25)(H,26,27,28)/t11-,12+,13-,14+/m1/s1

Standard InChI Key:  GMEWUPJRWHKPAA-RQJABVFESA-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: 498.50

Molecular Weight (Monoisotopic): 498.0839

AlogP: -3.15

#Rotatable Bonds: 11

Polar Surface Area: 229.08

Molecular Species: ACID

HBA: 14

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.93

CX Basic pKa: 0.39

CX LogP: -5.77

CX LogD: -7.94

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.28

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