ID: ALA5316207

Max Phase: Preclinical

Molecular Formula: C13H7ClN4Se

Molecular Weight: 333.64

Representations

Canonical SMILES:  Clc1ccc2nc(-c3ccc4n[se]nc4c3)[nH]c2c1

Standard InChI:  InChI=1S/C13H7ClN4Se/c14-8-2-4-9-11(6-8)16-13(15-9)7-1-3-10-12(5-7)18-19-17-10/h1-6H,(H,15,16)

Standard InChI Key:  MBSQIOXIBMLXML-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: 333.64

Molecular Weight (Monoisotopic): 333.9524

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. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M..  (2021)  Small molecule selenium-containing compounds: Recent development and therapeutic applications.,  223  [PMID:34217061] [10.1016/j.ejmech.2021.113621]

Source

Source(1):

• Scientific Literature