ID: ALA459114

Max Phase: Preclinical

Molecular Formula: C7H10N2O2Se

Molecular Weight: 233.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccn(C(=O)OC)c1=[Se]

Standard InChI:  InChI=1S/C7H10N2O2Se/c1-3-8-4-5-9(6(8)12)7(10)11-2/h4-5H,3H2,1-2H3

Standard InChI Key:  BUBAFQUCHXERHA-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: 233.13

Molecular Weight (Monoisotopic): 233.9907

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