6-((7-Nitrobenzo[c][1,2,5.]oxadiazol-4-yl)thio)hexyl-4-((2-methoxyphenyl)amino)-4-oxo-butan-oate

ID: ALA4783291

Chembl Id: CHEMBL4783291

PubChem CID: 162666502

Max Phase: Preclinical

Molecular Formula: C23H26N4O7S

Molecular Weight: 502.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C23H26N4O7S/c1-32-18-9-5-4-8-16(18)24-20(28)12-13-21(29)33-14-6-2-3-7-15-35-19-11-10-17(27(30)31)22-23(19)26-34-25-22/h4-5,8-11H,2-3,6-7,12-15H2,1H3,(H,24,28)

Standard InChI Key:  HGGFDAILTPISDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783291

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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: 502.55

Molecular Weight (Monoisotopic): 502.1522

AlogP: 4.75

#Rotatable Bonds: 14

Polar Surface Area: 146.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.48

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: -1.38

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