methyl 4-((1H-tetrazol-1-yl)methylamino)-1,2,5-oxadiazole-3-carboxylate

ID: ALA4439829

Chembl Id: CHEMBL4439829

PubChem CID: 148078418

Max Phase: Preclinical

Molecular Formula: C6H7N7O3

Molecular Weight: 225.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1nonc1NCn1cnnn1

Standard InChI:  InChI=1S/C6H7N7O3/c1-15-6(14)4-5(10-16-9-4)7-2-13-3-8-11-12-13/h3H,2H2,1H3,(H,7,10)

Standard InChI Key:  JLMKTNVLZSGSMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439829

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 225.17

Molecular Weight (Monoisotopic): 225.0610

AlogP: -1.09

#Rotatable Bonds: 4

Polar Surface Area: 120.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.20

CX Basic pKa: ┄

CX LogP: -0.24

CX LogD: -0.42

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -2.33

References

1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R..  (2020)  Kinetic Target-Guided Synthesis: Reaching the Age of Maturity.,  63  (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183]

Source

Source(1):

• Scientific Literature