ID: ALA4875612

Max Phase: Preclinical

Molecular Formula: C15H15BF3N3O3

Molecular Weight: 353.11

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CCC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)B(O)OC2

Standard InChI:  InChI=1S/C15H15BF3N3O3/c1-9-12(7-22(21-9)5-4-15(17,18)19)14(23)20-11-3-2-10-8-25-16(24)13(10)6-11/h2-3,6-7,24H,4-5,8H2,1H3,(H,20,23)

Standard InChI Key:  MXDZZXUTLPBTHV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 353.11

Molecular Weight (Monoisotopic): 353.1159

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Mowbray CE, Braillard S, Glossop PA, Whitlock GA, Jacobs RT, Speake J, Pandi B, Nare B, Maes L, Yardley V, Freund Y, Wall RJ, Carvalho S, Bello D, Van den Kerkhof M, Caljon G, Gilbert IH, Corpas-Lopez V, Lukac I, Patterson S, Zuccotto F, Wyllie S..  (2021)  DNDI-6148: A Novel Benzoxaborole Preclinical Candidate for the Treatment of Visceral Leishmaniasis.,  64  (21.0): [PMID:34711050] [10.1021/acs.jmedchem.1c01437]

Source

Source(1):

• Scientific Literature