6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)hexyl-4-((3-chloro-4-fluorophenyl)amino)-4-oxo-butanoate

ID: ALA4751148

Chembl Id: CHEMBL4751148

PubChem CID: 162650757

Max Phase: Preclinical

Molecular Formula: C22H22ClFN4O6S

Molecular Weight: 524.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(F)c(Cl)c1

Standard InChI:  InChI=1S/C22H22ClFN4O6S/c23-15-13-14(5-6-16(15)24)25-19(29)9-10-20(30)33-11-3-1-2-4-12-35-18-8-7-17(28(31)32)21-22(18)27-34-26-21/h5-8,13H,1-4,9-12H2,(H,25,29)

Standard InChI Key:  PACNFLDARSDPAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751148

   ---

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: 524.96

Molecular Weight (Monoisotopic): 524.0933

AlogP: 5.54

#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: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.10

Np Likeness Score: -1.81

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