(E)-2-Methoxy-4-[3-(5-(nitrooxy)pentoxy)-3-oxoprop-1-en-1-yl]phenyl [(5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-2,4-dioxo-3-thiazolidinyl)methyl]succinate

ID: ALA4557044

PubChem CID: 155557274

Max Phase: Preclinical

Molecular Formula: C38H42N4O13S

Molecular Weight: 794.84

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C38H42N4O13S/c1-40(33-8-4-5-19-39-33)20-23-51-29-13-9-28(10-14-29)25-32-37(46)41(38(47)56-32)26-53-35(44)17-18-36(45)55-30-15-11-27(24-31(30)50-2)12-16-34(43)52-21-6-3-7-22-54-42(48)49/h4-5,8-16,19,24,32H,3,6-7,17-18,20-23,25-26H2,1-2H3/b16-12+

Standard InChI Key:  DEZNXKPSUIJRBE-FOWTUZBSSA-N

Molfile:  

 
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M  CHG  2  54   1  56  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4557044

   ---

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: 794.84

Molecular Weight (Monoisotopic): 794.2469

AlogP: 5.03

#Rotatable Bonds: 23

Polar Surface Area: 203.24

Molecular Species: NEUTRAL

HBA: 16

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 6.46

CX LogP: 6.20

CX LogD: 6.16

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: -0.56

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