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

ID: ALA4450508

PubChem CID: 155521289

Max Phase: Preclinical

Molecular Formula: C35H36N6O7

Molecular Weight: 652.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1-c1no[n+]([O-])c1CNCCOCCOCCOc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12

Standard InChI:  InChI=1S/C35H36N6O7/c1-2-46-31-10-6-4-8-26(31)32-30(41(43)48-39-32)22-36-14-16-44-17-18-45-19-20-47-23-11-12-29-27(21-23)35(42)40-15-13-25-24-7-3-5-9-28(24)37-33(25)34(40)38-29/h3-12,21,36-37H,2,13-20,22H2,1H3

Standard InChI Key:  MYDZWHKYKMBYAF-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  11   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4450508

   ---

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: 652.71

Molecular Weight (Monoisotopic): 652.2645

AlogP: 3.99

#Rotatable Bonds: 15

Polar Surface Area: 152.60

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.44

CX Basic pKa: 5.98

CX LogP: 1.53

CX LogD: 1.51

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.59

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