2,6-Difluoro-3-((4-(4-bromophenyl)-5-oxo-1,3,4-oxadiazol-2-yl)methoxy)benzamide

ID: ALA4459453

Chembl Id: CHEMBL4459453

PubChem CID: 155527102

Max Phase: Preclinical

Molecular Formula: C16H10BrF2N3O4

Molecular Weight: 426.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Br)cc3)c(=O)o2)c1F

Standard InChI:  InChI=1S/C16H10BrF2N3O4/c17-8-1-3-9(4-2-8)22-16(24)26-12(21-22)7-25-11-6-5-10(18)13(14(11)19)15(20)23/h1-6H,7H2,(H2,20,23)

Standard InChI Key:  VFAPQWKNTDUMNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459453

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.17

Molecular Weight (Monoisotopic): 424.9823

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 100.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.50

References

1. Bi F, Song D, Qin Y, Liu X, Teng Y, Zhang N, Zhang P, Zhang N, Ma S..  (2019)  Discovery of 1,3,4-oxadiazol-2-one-containing benzamide derivatives targeting FtsZ as highly potent agents of killing a variety of MDR bacteria strains.,  27  (14): [PMID:31200986] [10.1016/j.bmc.2019.06.010]

Source

Source(1):

• Scientific Literature