4-(3-(8-(Benzyloxy)quinoline-2-carboxamido)propoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide

ID: ALA4764386

PubChem CID: 162661478

Max Phase: Preclinical

Molecular Formula: C28H24N4O7S

Molecular Weight: 560.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1ccc2cccc(OCc3ccccc3)c2n1

Standard InChI:  InChI=1S/C28H24N4O7S/c33-26(23-16-15-21-11-7-14-24(25(21)30-23)38-19-20-9-3-1-4-10-20)29-17-8-18-37-27-28(32(34)39-31-27)40(35,36)22-12-5-2-6-13-22/h1-7,9-16H,8,17-19H2,(H,29,33)

Standard InChI Key:  CCFHVXDHKZMMJL-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  22   1  40  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4764386

   ---

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: 560.59

Molecular Weight (Monoisotopic): 560.1366

AlogP: 3.47

#Rotatable Bonds: 11

Polar Surface Area: 147.56

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.13

References

1. Zhang Y,Yang J,Meng T,Qin Y,Li T,Fu J,Yin J.  (2021)  Nitric oxide-donating and reactive oxygen species-responsive prochelators based on 8-hydroxyquinoline as anticancer agents.,  212  [PMID:33453603] [10.1016/j.ejmech.2021.113153]

Source

Source(1):

• Scientific Literature