ID: ALA5190515

Max Phase: Preclinical

Molecular Formula: C17H15BF3N3O5S

Molecular Weight: 441.20

Representations

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

Standard InChI:  InChI=1S/C17H15BF3N3O5S/c1-2-30(27,28)24-18(25)15-8-14(5-3-11(15)9-22-24)29-16-6-4-13(17(19,20)21)7-12(16)10-23-26/h3-10,25-26H,2H2,1H3/b23-10+

Standard InChI Key:  RQCGOVKSYFGMTG-AUEPDCJTSA-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: 441.20

Molecular Weight (Monoisotopic): 441.0778

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]

2. Fernandes GFS, Thompson AM, Castagnolo D, Denny WA, Dos Santos JL..  (2022)  Tuberculosis Drug Discovery: Challenges and New Horizons.,  65  (11.0): [PMID:35612311] [10.1021/acs.jmedchem.2c00227]

Source

Source(1):

• Scientific Literature