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

ID: ALA4448669

Chembl Id: CHEMBL4448669

PubChem CID: 155520268

Max Phase: Preclinical

Molecular Formula: C17H12BrF2N3O3

Molecular Weight: 424.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCC2=NN(c3ccc(Br)cc3)C(=O)C2)c1F

Standard InChI:  InChI=1S/C17H12BrF2N3O3/c18-9-1-3-11(4-2-9)23-14(24)7-10(22-23)8-26-13-6-5-12(19)15(16(13)20)17(21)25/h1-6H,7-8H2,(H2,21,25)

Standard InChI Key:  GMVXJOSTRDWISA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448669

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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: 424.20

Molecular Weight (Monoisotopic): 423.0030

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.27

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