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

ID: ALA192620

PubChem CID: 11247157

Max Phase: Preclinical

Molecular Formula: C23H24N4O4

Molecular Weight: 420.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(OCc2nnc(CCCCCc3nnc(COc4ccccc4)o3)o2)cc1

Standard InChI:  InChI=1S/C23H24N4O4/c1-4-10-18(11-5-1)28-16-22-26-24-20(30-22)14-8-3-9-15-21-25-27-23(31-21)17-29-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2

Standard InChI Key:  RHZFSMFZEMBZMN-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
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    6.2292   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1417   -0.7625    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
    3.4250   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9208   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7417   -2.4042    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
   10.4542   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
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  4 10  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA192620

   2-(Phenoxymethyl)-5-[5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pentyl]-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: 420.47

Molecular Weight (Monoisotopic): 420.1798

AlogP: 4.57

#Rotatable Bonds: 12

Polar Surface Area: 96.30

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -0.71

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