ID: ALA5183790

Max Phase: Preclinical

Molecular Formula: C10H12BN3OS

Molecular Weight: 233.10

Representations

Canonical SMILES:  CCNC(=S)N1N=Cc2ccccc2B1O

Standard InChI:  InChI=1S/C10H12BN3OS/c1-2-12-10(16)14-11(15)9-6-4-3-5-8(9)7-13-14/h3-7,15H,2H2,1H3,(H,12,16)

Standard InChI Key:  FJLHYJCUAYWEHN-UHFFFAOYSA-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: 233.10

Molecular Weight (Monoisotopic): 233.0794

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