ID: ALA3287480

Max Phase: Preclinical

Molecular Formula: C19H15NO2Se

Molecular Weight: 368.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=Cc2nc(C)cc3cc(O[Se]c4ccccc4)cc(c23)O1

Standard InChI:  InChI=1S/C19H15NO2Se/c1-12-8-14-10-15(22-23-16-6-4-3-5-7-16)11-18-19(14)17(20-12)9-13(2)21-18/h3-11H,1-2H3

Standard InChI Key:  DFODLKVAVUJDII-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: 368.29

Molecular Weight (Monoisotopic): 369.0268

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. Luesakul U, Palaga T, Krusong K, Ngamrojanavanich N, Vilaivan T, Puthong S, Muangsin N..  (2014)  Synthesis, cytotoxicity, DNA binding and topoisomerase II inhibition of cassiarin A derivatives.,  24  (13): [PMID:24835201] [10.1016/j.bmcl.2014.04.107]

Source

Source(1):

• Scientific Literature