ID: ALA446332

Max Phase: Preclinical

Molecular Formula: C8H12N2O2Se

Molecular Weight: 247.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)n1ccn(CC)c1=[Se]

Standard InChI:  InChI=1S/C8H12N2O2Se/c1-3-9-5-6-10(7(9)13)8(11)12-4-2/h5-6H,3-4H2,1-2H3

Standard InChI Key:  GCBXSKRQITYMTM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 247.16

Molecular Weight (Monoisotopic): 248.0064

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 D, Roy G, Mugesh G..  (2008)  Antithyroid drug carbimazole and its analogues: synthesis and inhibition of peroxidase-catalyzed iodination of L-tyrosine.,  51  (22): [PMID:18954039] [10.1021/jm800894m]

Source

Source(1):

• Scientific Literature