ID: ALA2414521

Max Phase: Preclinical

Molecular Formula: C12H16N2O8S

Molecular Weight: 348.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](S(=O)(=O)CC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H16N2O8S/c1-6-3-14(12(19)13-11(6)18)9-2-8(7(4-15)22-9)23(20,21)5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9-/m1/s1

Standard InChI Key:  DIGITTHDCHERBD-HRDYMLBCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 348.33

Molecular Weight (Monoisotopic): 348.0627

AlogP: -2.01

#Rotatable Bonds: 5

Polar Surface Area: 155.76

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.34

CX Basic pKa:

CX LogP: -1.66

CX LogD: -5.08

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: 0.29

References

1. Datta D, Samanta A, Dasgupta S, Pathak T..  (2013)  3'-Oxo-, amino-, thio- and sulfone-acetic acid modified thymidines: effect of increased acidity on ribonuclease A inhibition.,  21  (15): [PMID:23803221] [10.1016/j.bmc.2013.05.047]

Source

Source(1):

• Scientific Literature