ID: ALA5272987

Max Phase: Preclinical

Molecular Formula: C13H11NO4Se

Molecular Weight: 324.19

Representations

Canonical SMILES:  COc1cc2oc(=O)cc(C[Se]C#N)c2cc1OC

Standard InChI:  InChI=1S/C13H11NO4Se/c1-16-11-4-9-8(6-19-7-14)3-13(15)18-10(9)5-12(11)17-2/h3-5H,6H2,1-2H3

Standard InChI Key:  JKBBSJZIMPIIQQ-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: 324.19

Molecular Weight (Monoisotopic): 324.9853

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. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature