3-N-Morpholinocarbamate-4-morpholino-1,2,5-thiadiazole

ID: ALA1082518

Chembl Id: CHEMBL1082518

PubChem CID: 655946

Max Phase: Preclinical

Molecular Formula: C11H16N4O4S

Molecular Weight: 300.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1

Standard InChI:  InChI=1S/C11H16N4O4S/c16-11(15-3-7-18-8-4-15)19-10-9(12-20-13-10)14-1-5-17-6-2-14/h1-8H2

Standard InChI Key:  LLDQLRHLAFGGIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1082518

   Morpholine-4-carboxylic acid 4-morpholin-4-yl-[1,2,5]thiadiazol-3-yl ester

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: 300.34

Molecular Weight (Monoisotopic): 300.0892

AlogP: 0.21

#Rotatable Bonds: 2

Polar Surface Area: 77.02

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.66

References

1. Rosenbaum AI, Cosner CC, Mariani CJ, Maxfield FR, Wiest O, Helquist P..  (2010)  Thiadiazole carbamates: potent inhibitors of lysosomal acid lipase and potential Niemann-Pick type C disease therapeutics.,  53  (14): [PMID:20557099] [10.1021/jm100499s]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays