{N-(2-One-2-[4-(3-phenylsulfonyl-1,2,5-oxadiazole-2-oxide-4-)-oxy]butoxy)ethyl}piperidyl-4-oxy Benzoate

ID: ALA4094434

PubChem CID: 137655434

Max Phase: Preclinical

Molecular Formula: C26H29N3O8S

Molecular Weight: 543.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCC(OC(=O)c2ccccc2)CC1)OCCCCOc1nonc1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C26H29N3O8S/c30-23(19-29-15-13-21(14-16-29)36-26(31)20-9-3-1-4-10-20)34-17-7-8-18-35-24-25(28-37-27-24)38(32,33)22-11-5-2-6-12-22/h1-6,9-12,21H,7-8,13-19H2

Standard InChI Key:  BPPNVRPOWOKWBJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4094434

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 543.60

Molecular Weight (Monoisotopic): 543.1675

AlogP: 2.93

#Rotatable Bonds: 12

Polar Surface Area: 138.13

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.38

CX LogP: 3.58

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.09

References

1. Gu X, Huang Z, Ren Z, Tang X, Xue R, Luo X, Peng S, Peng H, Lu B, Tian J, Zhang Y..  (2017)  Potent Inhibition of Nitric Oxide-Releasing Bifendate Derivatives against Drug-Resistant K562/A02 Cells in Vitro and in Vivo.,  60  (3): [PMID:28068095] [10.1021/acs.jmedchem.6b01075]

Source

Source(1):

• Scientific Literature