ID: ALA5186278

Max Phase: Preclinical

Molecular Formula: C17H16BF4NO2

Molecular Weight: 353.12

Representations

Canonical SMILES:  CC(C)[C@@H]1[NH2+][B-](c2ccc(F)cc2F)(c2ccc(F)cc2F)OC1=O

Standard InChI:  InChI=1S/C17H16BF4NO2/c1-9(2)16-17(24)25-18(23-16,12-5-3-10(19)7-14(12)21)13-6-4-11(20)8-15(13)22/h3-9,16H,23H2,1-2H3/t16-/m0/s1

Standard InChI Key:  HSYNFCMJBFKUBL-INIZCTEOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 353.12

Molecular Weight (Monoisotopic): 353.1210

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. Das BC, Adil Shareef M, Das S, Nandwana NK, Das Y, Saito M, Weiss LM..  (2022)  Boron-Containing heterocycles as promising pharmacological agents.,  63  [PMID:35453036] [10.1016/j.bmc.2022.116748]

Source

Source(1):

• Scientific Literature