NA

ID: ALA4756259

PubChem CID: 162655160

Max Phase: Preclinical

Molecular Formula: C27H35N3O8S

Molecular Weight: 561.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C1=C\CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1

Standard InChI:  InChI=1S/C27H35N3O8S/c1-18-9-7-14-27(2)23(37-27)22-20(13-12-18)21(26(31)36-22)17-29(3)15-8-16-35-24-25(30(32)38-28-24)39(33,34)19-10-5-4-6-11-19/h4-6,9-11,20-23H,7-8,12-17H2,1-3H3/b18-9+/t20-,21-,22-,23+,27-/m0/s1

Standard InChI Key:  OXMGOSMLSNXEOA-YQJDXJATSA-N

Molfile:  

 
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M  CHG  2  33   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4756259

   ---

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: 561.66

Molecular Weight (Monoisotopic): 561.2145

AlogP: 2.68

#Rotatable Bonds: 9

Polar Surface Area: 138.41

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 1.57

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: 0.75

References

1. Ou Y,Sun P,Wu N,Chen H,Wu D,Hu W,Yang Z.  (2020)  Synthesis and biological evaluation of parthenolide derivatives with reduced toxicity as potential inhibitors of the NLRP3 inflammasome.,  30  (17): [PMID:32738997] [10.1016/j.bmcl.2020.127399]

Source

Source(1):

• Scientific Literature