4-((6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)hexyl)oxy)-4-oxo-butanoic acid

ID: ALA4748062

Chembl Id: CHEMBL4748062

PubChem CID: 162649747

Max Phase: Preclinical

Molecular Formula: C16H19N3O7S

Molecular Weight: 397.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H19N3O7S/c20-13(21)7-8-14(22)25-9-3-1-2-4-10-27-12-6-5-11(19(23)24)15-16(12)18-26-17-15/h5-6H,1-4,7-10H2,(H,20,21)

Standard InChI Key:  VCLXKRLFXSDPIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748062

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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: 397.41

Molecular Weight (Monoisotopic): 397.0944

AlogP: 3.19

#Rotatable Bonds: 12

Polar Surface Area: 145.66

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.26

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: -0.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.19

Np Likeness Score: -0.99

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