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

ID: ALA5275770

Chembl Id: CHEMBL5275770

Max Phase: Preclinical

Molecular Formula: C12H17N3O4S

Molecular Weight: 299.35

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H17N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5,10,16H,1-4,6-8H2

Standard InChI Key:  LYDJDASBXRVTGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275770

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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: 299.35

Molecular Weight (Monoisotopic): 299.0940

AlogP: 2.42

#Rotatable Bonds: 8

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: -0.50

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