3-(((2-(2-(2-((Rutaecarpin-10-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-phenyl-1,2,5-oxadiazole-2-oxide

ID: ALA4454853

PubChem CID: 155524268

Max Phase: Preclinical

Molecular Formula: C33H32N6O6

Molecular Weight: 608.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(OCCOCCOCCNCc3c(-c4ccccc4)no[n+]3[O-])cc12

Standard InChI:  InChI=1S/C33H32N6O6/c40-33-25-8-4-5-9-27(25)36-32-31-24(12-14-38(32)33)26-20-23(10-11-28(26)35-31)44-19-18-43-17-16-42-15-13-34-21-29-30(37-45-39(29)41)22-6-2-1-3-7-22/h1-11,20,34-35H,12-19,21H2

Standard InChI Key:  RLUPSQMOCUJMSX-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  38   1  45  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4454853

   ---

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: 608.66

Molecular Weight (Monoisotopic): 608.2383

AlogP: 3.59

#Rotatable Bonds: 13

Polar Surface Area: 143.37

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.76

CX Basic pKa: 5.96

CX LogP: 1.44

CX LogD: 1.42

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.55

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