3-(((2-(2-(2-((Rutaecarpin-13-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-phenyl-1,2,5-oxadiazole-2-oxide

ID: ALA4450869

PubChem CID: 155521547

Max Phase: Preclinical

Molecular Formula: C33H32N6O5

Molecular Weight: 592.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc2n1CCc1c-2n(CCOCCOCCNCc2c(-c3ccccc3)no[n+]2[O-])c2ccccc12

Standard InChI:  InChI=1S/C33H32N6O5/c40-33-26-11-4-6-12-27(26)35-32-31-25(14-16-38(32)33)24-10-5-7-13-28(24)37(31)17-19-43-21-20-42-18-15-34-22-29-30(36-44-39(29)41)23-8-2-1-3-9-23/h1-13,34H,14-22H2

Standard InChI Key:  OVNZGBDYAMBTKY-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2   1   1  44  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4450869

   ---

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: 592.66

Molecular Weight (Monoisotopic): 592.2434

AlogP: 3.69

#Rotatable Bonds: 12

Polar Surface Area: 123.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.96

CX LogP: 1.94

CX LogD: 1.92

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -0.75

References

1. Ma J, Chen L, Fan J, Cao W, Zeng G, Wang Y, Li Y, Zhou Y, Deng X..  (2019)  Dual-targeting Rutaecarpine-NO donor hybrids as novel anti-hypertensive agents by promoting release of CGRP.,  168  [PMID:30818175] [10.1016/j.ejmech.2019.02.037]

Source

Source(1):

• Scientific Literature