ID: ALA2414522

Max Phase: Preclinical

Molecular Formula: C14H18N2O11S2

Molecular Weight: 454.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H18N2O11S2/c1-7-3-16(14(22)15-13(7)21)10-2-9(29(25,26)6-12(19)20)8(27-10)4-28(23,24)5-11(17)18/h3,8-10H,2,4-6H2,1H3,(H,17,18)(H,19,20)(H,15,21,22)/t8-,9+,10-/m1/s1

Standard InChI Key:  AGVPDIRQHPPLFU-KXUCPTDWSA-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: 454.44

Molecular Weight (Monoisotopic): 454.0352

AlogP: -2.50

#Rotatable Bonds: 8

Polar Surface Area: 206.97

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.73

CX Basic pKa:

CX LogP: -2.36

CX LogD: -9.28

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: 0.03

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