2,6-difluoro-3-((1-(4-bromophenyl)-4-octyl-5-oxo-1,2,4-triazol-3-yl)methoxy)benzamide

ID: ALA4521391

Chembl Id: CHEMBL4521391

PubChem CID: 155542598

Max Phase: Preclinical

Molecular Formula: C24H27BrF2N4O3

Molecular Weight: 537.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O

Standard InChI:  InChI=1S/C24H27BrF2N4O3/c1-2-3-4-5-6-7-14-30-20(29-31(24(30)33)17-10-8-16(25)9-11-17)15-34-19-13-12-18(26)21(22(19)27)23(28)32/h8-13H,2-7,14-15H2,1H3,(H2,28,32)

Standard InChI Key:  XYOQVHBYWMXZLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4521391

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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: 537.41

Molecular Weight (Monoisotopic): 536.1235

AlogP: 5.11

#Rotatable Bonds: 12

Polar Surface Area: 92.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.96

CX Basic pKa:

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.31

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