ID: ALA2018793

Max Phase: Preclinical

Molecular Formula: C12H13NO4S

Molecular Weight: 267.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12

Standard InChI:  InChI=1S/C12H13NO4S/c14-7-5-13-11(17)6-3-1-2-4-8(6)18-12(13)10(16)9(7)15/h1-4,7,9-10,12,14-16H,5H2/t7-,9+,10+,12-/m1/s1

Standard InChI Key:  QSTIQBJVDMSSEK-WCXZBXRPSA-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: 267.31

Molecular Weight (Monoisotopic): 267.0565

AlogP: -0.34

#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: 12.78

CX Basic pKa:

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: 0.22

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, Hao L, Zhu M, Yang T, Wei S, Qin Z, Zhang P, Li X..  (2014)  Synthesis of bi-/tricyclic azasugars fused thiazinan-4-one and their HIV-RT inhibitory activity.,  24  (15): [PMID:24953602] [10.1016/j.bmcl.2014.05.079]

Source

Source(1):

• Scientific Literature