3-(3-Aminobenzyl)-5-phenoxy-1,3,4-oxadiazol-2(3H)-one

ID: ALA3613162

Chembl Id: CHEMBL3613162

PubChem CID: 122188784

Max Phase: Preclinical

Molecular Formula: C15H13N3O3

Molecular Weight: 283.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1

Standard InChI:  InChI=1S/C15H13N3O3/c16-12-6-4-5-11(9-12)10-18-15(19)21-14(17-18)20-13-7-2-1-3-8-13/h1-9H,10,16H2

Standard InChI Key:  XBXJIQLJWDYRGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3613162

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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: 283.29

Molecular Weight (Monoisotopic): 283.0957

AlogP: 2.26

#Rotatable Bonds: 4

Polar Surface Area: 83.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.95

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.34

References

1. Patel JZ, van Bruchem J, Laitinen T, Kaczor AA, Navia-Paldanius D, Parkkari T, Savinainen JR, Laitinen JT, Nevalainen TJ..  (2015)  Revisiting 1,3,4-Oxadiazol-2-ones: Utilization in the Development of ABHD6 Inhibitors.,  23  (19): [PMID:26344596] [10.1016/j.bmc.2015.08.030]

Source

Source(1):

• Scientific Literature