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

ID: ALA3613003

Chembl Id: CHEMBL3613003

PubChem CID: 122188643

Max Phase: Preclinical

Molecular Formula: C10H11N3O3

Molecular Weight: 221.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nn(Cc2cccc(N)c2)c(=O)o1

Standard InChI:  InChI=1S/C10H11N3O3/c1-15-9-12-13(10(14)16-9)6-7-3-2-4-8(11)5-7/h2-5H,6,11H2,1H3

Standard InChI Key:  QGFPZGVBASJTKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3613003

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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: 221.22

Molecular Weight (Monoisotopic): 221.0800

AlogP: 0.48

#Rotatable Bonds: 3

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: 4.06

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -1.50

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