ID: ALA5174930

Max Phase: Preclinical

Molecular Formula: C16H13BF3N3O5S

Molecular Weight: 427.17

Representations

Canonical SMILES:  CS(=O)(=O)N1N=Cc2ccc(Oc3ccc(C(F)(F)F)cc3/C=N/O)cc2B1O

Standard InChI:  InChI=1S/C16H13BF3N3O5S/c1-29(26,27)23-17(24)14-7-13(4-2-10(14)8-21-23)28-15-5-3-12(16(18,19)20)6-11(15)9-22-25/h2-9,24-25H,1H3/b22-9+

Standard InChI Key:  RCHGTVLYXFAOIG-LSFURLLWSA-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: 427.17

Molecular Weight (Monoisotopic): 427.0621

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