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

ID: ALA4757438

Chembl Id: CHEMBL4757438

PubChem CID: 162656341

Max Phase: Preclinical

Molecular Formula: C21H31N5O6S

Molecular Weight: 481.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H31N5O6S/c1-25(2)13-7-12-22-18(27)10-11-19(28)31-14-5-3-4-6-15-33-17-9-8-16(26(29)30)20-21(17)24-32-23-20/h8-9H,3-7,10-15H2,1-2H3,(H,22,27)

Standard InChI Key:  KBOFBNLZWGMLHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4757438

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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: 481.58

Molecular Weight (Monoisotopic): 481.1995

AlogP: 3.17

#Rotatable Bonds: 16

Polar Surface Area: 140.70

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 2.33

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.12

Np Likeness Score: -1.36

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