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

ID: ALA192644

PubChem CID: 11418321

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(OCc2nnc(CCCCc3nnc(COc4ccccc4)o3)o2)cc1

Standard InChI:  InChI=1S/C22H22N4O4/c1-3-9-17(10-4-1)27-15-21-25-23-19(29-21)13-7-8-14-20-24-26-22(30-20)16-28-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

Standard InChI Key:  WAZGKDJKJCJCIW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA192644

   2-(Phenoxymethyl)-5-[4-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]butyl]-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: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 4.18

#Rotatable Bonds: 11

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: 2.37

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.77

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