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

ID: ALA4461959

PubChem CID: 155528728

Max Phase: Preclinical

Molecular Formula: C37H34N6O6

Molecular Weight: 658.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(OCCOCCOCCNCc3c(-c4cccc5ccccc45)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C37H34N6O6/c44-37-30-22-25(12-13-32(30)40-36-35-29(14-16-42(36)37)27-9-3-4-11-31(27)39-35)48-21-20-47-19-18-46-17-15-38-23-33-34(41-49-43(33)45)28-10-5-7-24-6-1-2-8-26(24)28/h1-13,22,38-39H,14-21,23H2

Standard InChI Key:  YKIYURNSEYXAOQ-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2   9   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4461959

   ---

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: 658.72

Molecular Weight (Monoisotopic): 658.2540

AlogP: 4.74

#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: 13.44

CX Basic pKa: 5.98

CX LogP: 2.44

CX LogD: 2.42

Aromatic Rings: 7

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.48

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