SID11111414

ID: ALA1189150

Chembl Id: CHEMBL1189150

Cas Number: 33876-97-0

PubChem CID: 5219

Max Phase: Phase

Molecular Formula: C6H10N4O2

Molecular Weight: 170.17

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(2): 3-(4-Morpholinyl)Sydnonimine HCl | 3-Morpholinosydnonimine HCl

Canonical SMILES:  [NH-]c1c[n+](N2CCOCC2)no1

Standard InChI:  InChI=1S/C6H10N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,7H,1-4H2

Standard InChI Key:  FKDHHVKWGRFRTG-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1189150

   3-Morpholinosydnonimine hydrochloride

2. Parent:

   

   ALA1189150

   LINSIDOMINE

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 170.17

Molecular Weight (Monoisotopic): 170.0804

AlogP: -0.39

#Rotatable Bonds: 1

Polar Surface Area: 66.18

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.02

CX Basic pKa: ┄

CX LogP: -2.06

CX LogD: -2.06

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.54

Np Likeness Score: -0.66

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. Acharya S, Rogers P, Krishnamoorthy RR, Stankowska DL, Dias HV, Yorio T..  (2016)  Design and synthesis of novel hybrid sydnonimine and prodrug useful for glaucomatous optic neuropathy.,  26  (5): [PMID:26832784] [10.1016/j.bmcl.2015.12.030]

5. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification