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

ID: ALA4544867

PubChem CID: 155553204

Max Phase: Preclinical

Molecular Formula: C36H38N6O6

Molecular Weight: 650.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(-c2no[n+]([O-])c2CNCCOCCOCCOc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C36H38N6O6/c1-23(2)24-7-9-25(10-8-24)33-32(42(44)48-40-33)22-37-14-16-45-17-18-46-19-20-47-26-11-12-31-29(21-26)36(43)41-15-13-28-27-5-3-4-6-30(27)38-34(28)35(41)39-31/h3-12,21,23,37-38H,13-20,22H2,1-2H3

Standard InChI Key:  GWSWBDJACFMRJB-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  11   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4544867

   ---

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: 650.74

Molecular Weight (Monoisotopic): 650.2853

AlogP: 4.71

#Rotatable Bonds: 14

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: 2.63

CX LogD: 2.61

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.56

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