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

ID: ALA4739867

Chembl Id: CHEMBL4739867

PubChem CID: 162644527

Max Phase: Preclinical

Molecular Formula: C23H35N5O6S

Molecular Weight: 509.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H35N5O6S/c1-3-27(4-2)15-9-14-24-20(29)12-13-21(30)33-16-7-5-6-8-17-35-19-11-10-18(28(31)32)22-23(19)26-34-25-22/h10-11H,3-9,12-17H2,1-2H3,(H,24,29)

Standard InChI Key:  HUKUWVMNGPQGBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4739867

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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: 509.63

Molecular Weight (Monoisotopic): 509.2308

AlogP: 3.96

#Rotatable Bonds: 18

Polar Surface Area: 140.70

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 3.04

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.10

Np Likeness Score: -1.43

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