ID: ALA4455345

Max Phase: Preclinical

Molecular Formula: C15H12BN5O3

Molecular Weight: 321.11

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1

Standard InChI:  InChI=1S/C15H12BN5O3/c22-15(13-8-21(20-19-13)14-3-1-2-6-17-14)18-11-5-4-10-9-24-16(23)12(10)7-11/h1-8,23H,9H2,(H,18,22)

Standard InChI Key:  WGDKUVUCWKWKDA-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: 321.11

Molecular Weight (Monoisotopic): 321.1033

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. Fernandes GFS, Denny WA, Dos Santos JL..  (2019)  Boron in drug design: Recent advances in the development of new therapeutic agents.,  179  [PMID:31288128] [10.1016/j.ejmech.2019.06.092]

2. 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