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

ID: ALA4563216

Chembl Id: CHEMBL4563216

PubChem CID: 155559276

Max Phase: Preclinical

Molecular Formula: C21H21BrF2N4O3

Molecular Weight: 495.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O

Standard InChI:  InChI=1S/C21H21BrF2N4O3/c1-12(2)9-10-27-17(26-28(21(27)30)14-5-3-13(22)4-6-14)11-31-16-8-7-15(23)18(19(16)24)20(25)29/h3-8,12H,9-11H2,1-2H3,(H2,25,29)

Standard InChI Key:  LSJNQDKEHWTKIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563216

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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: 495.32

Molecular Weight (Monoisotopic): 494.0765

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 92.14

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: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.45

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