ID: ALA4797471

Max Phase: Preclinical

Molecular Formula: C22H31N5O6S

Molecular Weight: 493.59

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1

Standard InChI:  InChI=1S/C22H31N5O6S/c28-19(23-11-14-26-12-3-4-13-26)9-10-20(29)32-15-5-1-2-6-16-34-18-8-7-17(27(30)31)21-22(18)25-33-24-21/h7-8H,1-6,9-16H2,(H,23,28)

Standard InChI Key:  UFHFXVAGMNQCFF-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: 493.59

Molecular Weight (Monoisotopic): 493.1995

AlogP: 3.32

#Rotatable Bonds: 15

Polar Surface Area: 140.70

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 2.67

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: -1.53

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