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

ID: ALA4742105

Chembl Id: CHEMBL4742105

PubChem CID: 162647167

Max Phase: Preclinical

Molecular Formula: C22H31N5O7S

Molecular Weight: 509.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCOCC1

Standard InChI:  InChI=1S/C22H31N5O7S/c28-19(23-9-10-26-11-14-32-15-12-26)7-8-20(29)33-13-3-1-2-4-16-35-18-6-5-17(27(30)31)21-22(18)25-34-24-21/h5-6H,1-4,7-16H2,(H,23,28)

Standard InChI Key:  VWMSARWWPQWQCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742105

   ---

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: 509.59

Molecular Weight (Monoisotopic): 509.1944

AlogP: 2.56

#Rotatable Bonds: 15

Polar Surface Area: 149.93

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.22

CX LogP: 2.05

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: -1.64

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