ID: ALA4787180

Max Phase: Preclinical

Molecular Formula: C22H23FN4O6S

Molecular Weight: 490.51

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccccc1F

Standard InChI:  InChI=1S/C22H23FN4O6S/c23-15-7-3-4-8-16(15)24-19(28)11-12-20(29)32-13-5-1-2-6-14-34-18-10-9-17(27(30)31)21-22(18)26-33-25-21/h3-4,7-10H,1-2,5-6,11-14H2,(H,24,28)

Standard InChI Key:  HAJFVAFAAXHGTG-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: 490.51

Molecular Weight (Monoisotopic): 490.1322

AlogP: 4.88

#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: 11.96

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -1.63

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