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

ID: ALA4454030

PubChem CID: 155523880

Max Phase: Preclinical

Molecular Formula: C31H30N6O7

Molecular Weight: 598.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(OCCOCCOCCNCc3c(-c4ccoc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C31H30N6O7/c38-31-24-17-21(5-6-26(24)34-30-29-23(7-10-36(30)31)22-3-1-2-4-25(22)33-29)43-16-15-41-14-13-40-12-9-32-18-27-28(35-44-37(27)39)20-8-11-42-19-20/h1-6,8,11,17,19,32-33H,7,9-10,12-16,18H2

Standard InChI Key:  FDNMBPPBKSWXCY-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2   5   1   6  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4454030

   ---

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: 598.62

Molecular Weight (Monoisotopic): 598.2176

AlogP: 3.18

#Rotatable Bonds: 13

Polar Surface Area: 156.51

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: 5.95

CX LogP: 0.62

CX LogD: 0.60

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.42

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