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

ID: ALA4763865

Chembl Id: CHEMBL4763865

PubChem CID: 162660911

Max Phase: Preclinical

Molecular Formula: C24H28N4O8S

Molecular Weight: 532.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1OC

Standard InChI:  InChI=1S/C24H28N4O8S/c1-33-18-9-7-16(15-19(18)34-2)25-21(29)11-12-22(30)35-13-5-3-4-6-14-37-20-10-8-17(28(31)32)23-24(20)27-36-26-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,25,29)

Standard InChI Key:  SWQZDMSJLRTWHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763865

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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: 532.58

Molecular Weight (Monoisotopic): 532.1628

AlogP: 4.76

#Rotatable Bonds: 15

Polar Surface Area: 155.92

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: ┄

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: -1.29

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