6-((7-Nitrobenzo[c][1,2,5]oxadinzol-4-yl)thio)hexyl-4-oxo-4-((4-(trifluoromethoxy)phenyl)amino)butanoate

ID: ALA4757112

Chembl Id: CHEMBL4757112

PubChem CID: 162657109

Max Phase: Preclinical

Molecular Formula: C23H23F3N4O6S

Molecular Weight: 540.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H23F3N4O6S/c24-23(25,26)15-5-7-16(8-6-15)27-19(31)11-12-20(32)35-13-3-1-2-4-14-37-18-10-9-17(30(33)34)21-22(18)29-36-28-21/h5-10H,1-4,11-14H2,(H,27,31)

Standard InChI Key:  QZPUQDCREFCVGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4757112

   ---

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: 540.52

Molecular Weight (Monoisotopic): 540.1290

AlogP: 5.76

#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: 5.14

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: -1.51

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