ID: ALA5183120

Max Phase: Preclinical

Molecular Formula: C20H14ClN3Se

Molecular Weight: 410.77

Representations

Canonical SMILES:  Cc1[nH]c2c(c1-c1nnc(-c3cccc(Cl)c3)[se]1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C20H14ClN3Se/c1-11-17(16-10-12-5-2-3-8-15(12)18(16)22-11)20-24-23-19(25-20)13-6-4-7-14(21)9-13/h2-9,22H,10H2,1H3

Standard InChI Key:  GQVVGGMAYPKIIP-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: 410.77

Molecular Weight (Monoisotopic): 411.0041

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. Zoroddu S, Corona P, Sanna L, Borghi F, Bordoni V, Asproni B, Pinna GA, Bagella L, Murineddu G..  (2022)  Novel 1,3,4-oxadiazole chalcogen analogues: Synthesis and cytotoxic activity.,  238  [PMID:35576700] [10.1016/j.ejmech.2022.114440]

Source

Source(1):

• Scientific Literature