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

ID: ALA4743025

Chembl Id: CHEMBL4743025

PubChem CID: 162646723

Max Phase: Preclinical

Molecular Formula: C22H23BrN4O6S

Molecular Weight: 551.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C22H23BrN4O6S/c23-15-5-7-16(8-6-15)24-19(28)11-12-20(29)32-13-3-1-2-4-14-34-18-10-9-17(27(30)31)21-22(18)26-33-25-21/h5-10H,1-4,11-14H2,(H,24,28)

Standard InChI Key:  SJMMUCJEOWHHJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743025

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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: 551.42

Molecular Weight (Monoisotopic): 550.0522

AlogP: 5.51

#Rotatable Bonds: 13

Polar Surface Area: 137.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.10

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