6-((7-Nitrobenzo[c][1,2,5]oxadiazol4-yl)thio)hexyl-4-oxo-4-(p-tolylamino)butanoate

ID: ALA4762497

Chembl Id: CHEMBL4762497

PubChem CID: 162660556

Max Phase: Preclinical

Molecular Formula: C23H26N4O6S

Molecular Weight: 486.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1

Standard InChI:  InChI=1S/C23H26N4O6S/c1-16-6-8-17(9-7-16)24-20(28)12-13-21(29)32-14-4-2-3-5-15-34-19-11-10-18(27(30)31)22-23(19)26-33-25-22/h6-11H,2-5,12-15H2,1H3,(H,24,28)

Standard InChI Key:  KDDWUUCIIKUEJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762497

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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: 486.55

Molecular Weight (Monoisotopic): 486.1573

AlogP: 5.05

#Rotatable Bonds: 13

Polar Surface Area: 137.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -1.45

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