6-(4-Bromo-phenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

ID: ALA104668

Chembl Id: CHEMBL104668

PubChem CID: 136142426

Max Phase: Preclinical

Molecular Formula: C10H5BrN4O2

Molecular Weight: 293.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nc2nonc2nc1-c1ccc(Br)cc1

Standard InChI:  InChI=1S/C10H5BrN4O2/c11-6-3-1-5(2-4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)

Standard InChI Key:  FOPJGUAKSYRXGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA104668

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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: 293.08

Molecular Weight (Monoisotopic): 291.9596

AlogP: 2.15

#Rotatable Bonds: 1

Polar Surface Area: 84.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.33

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.11

References

1. Beebe X, Nilius AM, Merta PJ, Soni NB, Bui MH, Wagner R, Beutel BA..  (2003)  Synthesis and SAR evaluation of oxadiazolopyrazines as selective Haemophilus influenzae antibacterial agents.,  13  (19): [PMID:12951079] [10.1016/s0960-894x(03)00727-3]

2. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature