ID: ALA4797735

Max Phase: Preclinical

Molecular Formula: C22H24N4O6S

Molecular Weight: 472.52

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccccc1

Standard InChI:  InChI=1S/C22H24N4O6S/c27-19(23-16-8-4-3-5-9-16)12-13-20(28)31-14-6-1-2-7-15-33-18-11-10-17(26(29)30)21-22(18)25-32-24-21/h3-5,8-11H,1-2,6-7,12-15H2,(H,23,27)

Standard InChI Key:  IHFOFIOEVFIDQG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 472.52

Molecular Weight (Monoisotopic): 472.1417

AlogP: 4.75

#Rotatable Bonds: 13

Polar Surface Area: 137.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.12

Np Likeness Score: -1.41

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