[3-(5-Bromo-1-methyl-1H-indol-3-yl)-1,2,4-oxadiazol-5-yl](5-fluoro-1-methyl-1H-indol-3-yl)methanone

ID: ALA4760516

Chembl Id: CHEMBL4760516

PubChem CID: 155810946

Max Phase: Preclinical

Molecular Formula: C21H14BrFN4O2

Molecular Weight: 453.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(C(=O)c2nc(-c3cn(C)c4ccc(Br)cc34)no2)c2cc(F)ccc21

Standard InChI:  InChI=1S/C21H14BrFN4O2/c1-26-9-15(14-8-12(23)4-6-18(14)26)19(28)21-24-20(25-29-21)16-10-27(2)17-5-3-11(22)7-13(16)17/h3-10H,1-2H3

Standard InChI Key:  GOOPHRMXEARFLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760516

   ---

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: 453.27

Molecular Weight (Monoisotopic): 452.0284

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 65.85

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.29

References

1. Parrino B,Carbone D,Cascioferro S,Pecoraro C,Giovannetti E,Deng D,Di Sarno V,Musella S,Auriemma G,Cusimano MG,Schillaci D,Cirrincione G,Diana P.  (2021)  1,2,4-Oxadiazole topsentin analogs as staphylococcal biofilm inhibitors targeting the bacterial transpeptidase sortase A.,  209  [PMID:33035921] [10.1016/j.ejmech.2020.112892]

Source

Source(1):

• Scientific Literature