ID: ALA2018784

Max Phase: Preclinical

Molecular Formula: C7H11NO4S

Molecular Weight: 205.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CS[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12

Standard InChI:  InChI=1S/C7H11NO4S/c9-3-1-8-4(10)2-13-7(8)6(12)5(3)11/h3,5-7,9,11-12H,1-2H2/t3-,5-,6-,7-/m1/s1

Standard InChI Key:  RHYZHAPAYLRGOC-SHUUEZRQSA-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: 205.24

Molecular Weight (Monoisotopic): 205.0409

AlogP: -2.02

#Rotatable Bonds: 0

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.80

CX Basic pKa:

CX LogP: -2.27

CX LogD: -2.27

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.43

Np Likeness Score: 0.67

References

1. Li X, Qin Z, Yang T, Zhang H, Wei S, Li C, Chen H, Meng M..  (2012)  Synthesis and biological activity of bi/tricyclic azasugars fused thiazolidin-4-one and thiazinan-4-one by microwave-assisted tandem Staudinger/aza-Wittig/cyclization.,  22  (8): [PMID:22437112] [10.1016/j.bmcl.2012.02.103]

2. Chen H, Yang T, Wei S, Zhang H, Li R, Qin Z, Li X..  (2012)  Synthetic bicyclic iminosugar derivatives fused thiazolidin-4-one as new potential HIV-RT inhibitors.,  22  (23): [PMID:23067552] [10.1016/j.bmcl.2012.09.100]

Source

Source(1):

• Scientific Literature