(E)-6-(Nitrooxy)hexyl 3-[3-methoxy-4-((((5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-2,4-dioxo-3-thiazolidinyl)methoxy)carbonyl)oxy)phenyl]acrylate

ID: ALA4476289

PubChem CID: 155538164

Max Phase: Preclinical

Molecular Formula: C36H40N4O12S

Molecular Weight: 752.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)OCCCCCCO[N+](=O)[O-])ccc1OC(=O)OCN1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O

Standard InChI:  InChI=1S/C36H40N4O12S/c1-38(32-9-5-6-18-37-32)19-22-48-28-14-10-27(11-15-28)24-31-34(42)39(35(43)53-31)25-50-36(44)52-29-16-12-26(23-30(29)47-2)13-17-33(41)49-20-7-3-4-8-21-51-40(45)46/h5-6,9-18,23,31H,3-4,7-8,19-22,24-25H2,1-2H3/b17-13+

Standard InChI Key:  AJFRNKRQICWYLC-GHRIWEEISA-N

Molfile:  

 
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M  CHG  2  51   1  53  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4476289

   ---

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: 752.80

Molecular Weight (Monoisotopic): 752.2363

AlogP: 5.71

#Rotatable Bonds: 21

Polar Surface Area: 186.17

Molecular Species: NEUTRAL

HBA: 15

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 6.46

CX LogP: 7.30

CX LogD: 7.25

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: -0.57

References

1. Liu J, Huang Z, Ma W, Peng S, Li Y, Miranda KM, Tian J, Zhang Y..  (2019)  Design and synthesis of rosiglitazone-ferulic acid-nitric oxide donor trihybrids for improving glucose tolerance.,  162  [PMID:30481687] [10.1016/j.ejmech.2018.10.006]

Source

Source(1):

• Scientific Literature