ID: ALA2172609

Max Phase: Preclinical

Molecular Formula: C14H17NO5S

Molecular Weight: 311.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CS[C@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1ccccc1

Standard InChI:  InChI=1S/C14H17NO5S/c16-6-9-11(18)12(19)13(20-9)14-15(10(17)7-21-14)8-4-2-1-3-5-8/h1-5,9,11-14,16,18-19H,6-7H2/t9-,11-,12+,13+,14-/m1/s1

Standard InChI Key:  NFRVIIMYFOECRT-QKGWFMCXSA-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: 311.36

Molecular Weight (Monoisotopic): 311.0827

AlogP: -0.43

#Rotatable Bonds: 3

Polar Surface Area: 90.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa:

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: 0.68

References

1. Chen H, Yin Q, Li C, Wang E, Gao F, Zhang X, Yin Z, Wei S, Li X, Meng M, Zhang P, Li N, Zhang J..  (2011)  Synthesis of C-Pseudonucleosides Bearing Thiazolidin-4-one as a Novel Potential Immunostimulating Agent.,  2  (11): [PMID:24900274] [10.1021/ml200155k]

Source

Source(1):

• Scientific Literature