ID: ALA2018795

Max Phase: Preclinical

Molecular Formula: C11H12N2O4S

Molecular Weight: 268.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2cccnc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12

Standard InChI:  InChI=1S/C11H12N2O4S/c14-6-4-13-10(17)5-2-1-3-12-9(5)18-11(13)8(16)7(6)15/h1-3,6-8,11,14-16H,4H2/t6-,7+,8+,11+/m1/s1

Standard InChI Key:  LJGUVDUHFUMXES-GLLZPBPUSA-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: 268.29

Molecular Weight (Monoisotopic): 268.0518

AlogP: -0.95

#Rotatable Bonds: 0

Polar Surface Area: 93.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.77

CX Basic pKa: 1.99

CX LogP: -1.02

CX LogD: -1.02

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: 0.15

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]

Source

Source(1):

• Scientific Literature