1,8-di(5-phenoxymethyl-1,3,4-oxadiazol-2-yl)octane

ID: ALA192559

PubChem CID: 394036

Max Phase: Preclinical

Molecular Formula: C26H30N4O4

Molecular Weight: 462.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccccc4)o3)o2)cc1

Standard InChI:  InChI=1S/C26H30N4O4/c1(3-11-17-23-27-29-25(33-23)19-31-21-13-7-5-8-14-21)2-4-12-18-24-28-30-26(34-24)20-32-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2

Standard InChI Key:  GVGJLPSKXHDGIR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.1417   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0
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 31 21  2  0
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 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA192559

   2-(Phenoxymethyl)-5-[8-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.55

Molecular Weight (Monoisotopic): 462.2267

AlogP: 5.74

#Rotatable Bonds: 15

Polar Surface Area: 96.30

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: -0.65

References

1. García MA, Martín-Santamaría S, Cacho M, de la Llave FM, Julián M, Martínez A, de Pascual-Teresa B, Ramos A..  (2005)  Synthesis, biological evaluation, and three-dimensional quantitative structure-activity relationship study of small-molecule positive modulators of adrenomedullin.,  48  (12): [PMID:15943480] [10.1021/jm050021+]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays