ID: ALA1806707

Max Phase: Preclinical

Molecular Formula: C7H6N2Se

Molecular Weight: 197.10

Molecule Type: Small molecule

Representations

Synonyms (1): 4-Aminophenylselenocyanate
Synonyms from Alternative Forms(1):

Canonical SMILES:  N#C[Se]c1ccc(N)cc1

Standard InChI:  InChI=1S/C7H6N2Se/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2

Standard InChI Key:  UMRQUSGJQJGLNV-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: 197.10

Molecular Weight (Monoisotopic): 197.9696

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. Plano D, Baquedano Y, Moreno-Mateos D, Font M, Jiménez-Ruiz A, Palop JA, Sanmartín C..  (2011)  Selenocyanates and diselenides: a new class of potent antileishmanial agents.,  46  (8): [PMID:21571403] [10.1016/j.ejmech.2011.04.054]

2. 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]

Source

Source(1):

• Scientific Literature