6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)hexyl-4-morpholino-4-oxo-butanoate

ID: ALA4763818

Chembl Id: CHEMBL4763818

PubChem CID: 162662007

Max Phase: Preclinical

Molecular Formula: C20H26N4O7S

Molecular Weight: 466.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCOCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C20H26N4O7S/c25-17(23-9-12-29-13-10-23)7-8-18(26)30-11-3-1-2-4-14-32-16-6-5-15(24(27)28)19-20(16)22-31-21-19/h5-6H,1-4,7-14H2

Standard InChI Key:  VFOYHTTUBRLXQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763818

   ---

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: 466.52

Molecular Weight (Monoisotopic): 466.1522

AlogP: 2.97

#Rotatable Bonds: 12

Polar Surface Area: 137.90

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: -1.53

References

1. Liu Q,Liu Z,Hua W,Gou S.  (2021)  Discovery of 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol Derivatives as Glutathione Transferase Inhibitors with Favorable Selectivity and Tolerated Toxicity.,  64  (3.0): [PMID:33529017] [10.1021/acs.jmedchem.0c02048]

Source

Source(1):

• Scientific Literature