2-[2-[2-[(4-nitro-6,7-dihydro-2,1,3-benzoxadiazol-7-yl)sulfanyl]ethoxy]ethoxy]ethanol

ID: ALA5289652

Chembl Id: CHEMBL5289652

Max Phase: Preclinical

Molecular Formula: C12H17N3O6S

Molecular Weight: 331.35

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])C1=CCC(SCCOCCOCCO)c2nonc21

Standard InChI:  InChI=1S/C12H17N3O6S/c16-3-4-19-5-6-20-7-8-22-10-2-1-9(15(17)18)11-12(10)14-21-13-11/h1,10,16H,2-8H2

Standard InChI Key:  RTDKPJFSQBMEOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289652

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.35

Molecular Weight (Monoisotopic): 331.0838

AlogP: 0.89

#Rotatable Bonds: 10

Polar Surface Area: 120.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -0.72

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature