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

ID: ALA4593128

PubChem CID: 155569325

Max Phase: Preclinical

Molecular Formula: C33H31FN6O6

Molecular Weight: 626.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(OCCOCCOCCNCc3c(-c4cccc(F)c4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C33H31FN6O6/c34-22-5-3-4-21(18-22)30-29(40(42)46-38-30)20-35-11-13-43-14-15-44-16-17-45-23-8-9-28-26(19-23)33(41)39-12-10-25-24-6-1-2-7-27(24)36-31(25)32(39)37-28/h1-9,18-19,35-36H,10-17,20H2

Standard InChI Key:  OKQXSVMANIPWEF-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  11   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4593128

   ---

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: 626.65

Molecular Weight (Monoisotopic): 626.2289

AlogP: 3.73

#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: 1.58

CX LogD: 1.56

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: -0.77

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