1,7-di(5-phenoxymethyl-1,3,4-oxadiazol-2-yl)heptane

ID: ALA195442

PubChem CID: 11408269

Max Phase: Preclinical

Molecular Formula: C25H28N4O4

Molecular Weight: 448.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(OCc2nnc(CCCCCCCc3nnc(COc4ccccc4)o3)o2)cc1

Standard InChI:  InChI=1S/C25H28N4O4/c1(2-10-16-22-26-28-24(32-22)18-30-20-12-6-4-7-13-20)3-11-17-23-27-29-25(33-23)19-31-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2

Standard InChI Key:  HEUUNKFJNCBDSN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.1917    0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6625   -1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0417   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2083   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1792   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  1  1  0
  4 10  2  0
  5  1  2  0
  6  7  1  0
  7 10  1  0
  8  5  1  0
  9  3  2  0
 10 17  1  0
 11  5  1  0
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 13 11  1  0
 14 12  1  0
 15 13  1  0
 16 14  1  0
 17 24  1  0
 18  9  1  0
 19 15  2  0
 20 16  2  0
 21 16  1  0
 22 15  1  0
 23 18  1  0
 24 26  1  0
 25 23  1  0
 26 27  1  0
 27 25  1  0
 28 22  2  0
 29 19  1  0
 30 20  1  0
 31 21  2  0
 32 31  1  0
 33 28  1  0
  9  8  1  0
 33 29  2  0
  2  6  2  0
 32 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA195442

   2-(Phenoxymethyl)-5-[7-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]heptyl]-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: 448.52

Molecular Weight (Monoisotopic): 448.2111

AlogP: 5.35

#Rotatable Bonds: 14

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: 3.71

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.67

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+]

Source

Source(1):

• Scientific Literature