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

ID: ALA4794932

Chembl Id: CHEMBL4794932

PubChem CID: 162674330

Max Phase: Preclinical

Molecular Formula: C21H28N4O6S

Molecular Weight: 464.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCCCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C21H28N4O6S/c26-18(24-12-4-3-5-13-24)10-11-19(27)30-14-6-1-2-7-15-32-17-9-8-16(25(28)29)20-21(17)23-31-22-20/h8-9H,1-7,10-15H2

Standard InChI Key:  HEXADMALXKZLQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794932

   ---

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: 464.54

Molecular Weight (Monoisotopic): 464.1730

AlogP: 4.12

#Rotatable Bonds: 12

Polar Surface Area: 128.67

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: -1.35

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