4-(3-((4-ethylphenyl)amino)-3-oxoprop-1-en-1-yl)-2-methoxyphenyl butane-1-sulfonate

ID: ALA5207937

PubChem CID: 168295727

Max Phase: Preclinical

Molecular Formula: C22H27NO5S

Molecular Weight: 417.53

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)Oc1ccc(/C=C/C(=O)Nc2ccc(CC)cc2)cc1OC

Standard InChI:  InChI=1S/C22H27NO5S/c1-4-6-15-29(25,26)28-20-13-9-18(16-21(20)27-3)10-14-22(24)23-19-11-7-17(5-2)8-12-19/h7-14,16H,4-6,15H2,1-3H3,(H,23,24)/b14-10+

Standard InChI Key:  VTNSEUOBSDQXAA-GXDHUFHOSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5207937

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 417.53

Molecular Weight (Monoisotopic): 417.1610

AlogP: 4.42

#Rotatable Bonds: 10

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.69

References

1. Yang YS, Wang B, Zhou KM, Liu J, Jiao QC, Qin P..  (2022)  Discovery of derivatives from Spartina alterniflora-sourced moiety as xanthine oxidase inhibitors to lower uric acid.,  73  [PMID:35902063] [10.1016/j.bmcl.2022.128907]

Source

Source(1):

• Scientific Literature