O2-[(E)-3-(3-methoxy-4-((5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-2,4-dioxo-3-thiazolidinyl)methoxy)carbonyloxy)phenyl)acryloyl]methyl 1-(N,N-diethylamino)diazen-1-ium-1,2-diolate

ID: ALA4456608

Chembl Id: CHEMBL4456608

PubChem CID: 155524544

Max Phase: Preclinical

Molecular Formula: C35H40N6O11S

Molecular Weight: 752.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)/[N+]([O-])=N/OCOC(=O)/C=C/c1ccc(OC(=O)OCN2C(=O)SC(Cc3ccc(OCCN(C)c4ccccn4)cc3)C2=O)c(OC)c1

Standard InChI:  InChI=1S/C35H40N6O11S/c1-5-39(6-2)41(46)37-51-24-50-32(42)17-13-25-12-16-28(29(21-25)47-4)52-35(45)49-23-40-33(43)30(53-34(40)44)22-26-10-14-27(15-11-26)48-20-19-38(3)31-9-7-8-18-36-31/h7-18,21,30H,5-6,19-20,22-24H2,1-4H3/b17-13+,41-37-

Standard InChI Key:  LSWUKUGWKPPXEW-SMKLPVPESA-N

Alternative Forms

1. Parent:

   

   ALA4456608

   ---

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): 752.2476

AlogP: 5.05

#Rotatable Bonds: 19

Polar Surface Area: 184.70

Molecular Species: ACID

HBA: 15

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.90

CX Basic pKa: 6.46

CX LogP: 4.00

CX LogD: 5.46

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.02

Np Likeness Score: -0.61

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