(5S,7R,8S,9R)-8,9-dihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.4]nonan-4-one

ID: ALA2285999

Chembl Id: CHEMBL2285999

PubChem CID: 10681173

Max Phase: Preclinical

Molecular Formula: C7H10N2O5S

Molecular Weight: 234.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H]2O

Standard InChI:  InChI=1S/C7H10N2O5S/c10-1-2-3(11)4(12)7(14-2)5(13)8-6(15)9-7/h2-4,10-12H,1H2,(H2,8,9,13,15)/t2-,3-,4-,7+/m1/s1

Standard InChI Key:  SZGKBFNECPDCCH-GTBMBKLPSA-N

Alternative Forms

1. Parent:

   

   ALA2285999

   (5S,7R,8S,9R)-8,9-dihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.4]nonan-4-one

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

Calculated Properties

Molecular Weight: 234.23

Molecular Weight (Monoisotopic): 234.0310

AlogP: -3.20

#Rotatable Bonds: 1

Polar Surface Area: 111.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: -1.81

CX LogD: -1.81

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.30

Np Likeness Score: 1.84

References

1. Sano H, Mio S, Kitagawa J, Shindou M, Honma T, Sugai S.  (1995)  Synthesis of spirothiohydantoin analogues of hydantocidin,  51  (46): [10.1016/0040-4020(95)00810-U]

Source

Source(1):

• Scientific Literature