ID: ALA4777228

Max Phase: Preclinical

Molecular Formula: C23H26N4O7S

Molecular Weight: 502.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1

Standard InChI:  InChI=1S/C23H26N4O7S/c1-32-17-8-6-16(7-9-17)24-20(28)12-13-21(29)33-14-4-2-3-5-15-35-19-11-10-18(27(30)31)22-23(19)26-34-25-22/h6-11H,2-5,12-15H2,1H3,(H,24,28)

Standard InChI Key:  NCEDYFMRNYLPEZ-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: 502.55

Molecular Weight (Monoisotopic): 502.1522

AlogP: 4.75

#Rotatable Bonds: 14

Polar Surface Area: 146.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: -1.34

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