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

ID: ALA4777989

Chembl Id: CHEMBL4777989

PubChem CID: 155810936

Max Phase: Preclinical

Molecular Formula: C23H20N4O4

Molecular Weight: 416.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(C(=O)c1nc(-c3cn(C)c4ccc(OC)cc34)no1)cn2C

Standard InChI:  InChI=1S/C23H20N4O4/c1-26-11-17(15-9-13(29-3)5-7-19(15)26)21(28)23-24-22(25-31-23)18-12-27(2)20-8-6-14(30-4)10-16(18)20/h5-12H,1-4H3

Standard InChI Key:  NXBAINYEJYZAKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777989

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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: 416.44

Molecular Weight (Monoisotopic): 416.1485

AlogP: 3.97

#Rotatable Bonds: 5

Polar Surface Area: 84.31

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.81

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