ID: ALA4570078

Max Phase: Preclinical

Molecular Formula: C13H8N4O3Se

Molecular Weight: 347.19

Molecule Type: Unknown

Representations

Canonical SMILES:  N#C[Se]c1ccc(NC(=O)c2nccnc2C(=O)O)cc1

Standard InChI:  InChI=1S/C13H8N4O3Se/c14-7-21-9-3-1-8(2-4-9)17-12(18)10-11(13(19)20)16-6-5-15-10/h1-6H,(H,17,18)(H,19,20)

Standard InChI Key:  LUHUNCZMSRZDEP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 347.19

Molecular Weight (Monoisotopic): 347.9762

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. Garnica P, Encío I, Plano D, Palop JA, Sanmartín C..  (2019)  Organoseleno cytostatic derivatives: Autophagic cell death with AMPK and JNK activation.,  175  [PMID:31082766] [10.1016/j.ejmech.2019.04.074]

2. Garnica P,Etxebeste-Mitxeltorena M,Plano D,Moreno E,Espuelas S,Antonio Palop J,Jiménez-Ruiz A,Sanmartín C.  (2020)  Pre-clinical evidences of the antileishmanial effects of diselenides and selenocyanates.,  30  (17): [PMID:32738977] [10.1016/j.bmcl.2020.127371]

Source

Source(1):

• Scientific Literature