ID: ALA4782820

Max Phase: Preclinical

Molecular Formula: C17H16BrN3O2Se

Molecular Weight: 372.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C17H15N3O2Se.BrH/c18-17(19)23-10-12-7-5-11(6-8-12)9-20-14-4-2-1-3-13(14)15(21)16(20)22;/h1-8H,9-10H2,(H3,18,19);1H

Standard InChI Key:  UUFNIPTXYZZDJJ-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: 372.29

Molecular Weight (Monoisotopic): 373.0329

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. Dinavahi,SS.; Gowda,R.; Bazewicz,CG.; Battu,MB.; Lin,JM.; Chitren,RJ.; Pandey,MK.; Amin,S.; Robertson,GP.; Gowda,K..  (2020)  Design, synthesis characterization and biological evaluation of novel multi-isoform ALDH inhibitors as potential anticancer agents.,  187  [PMID:31887569] [10.1016/j.ejmech.2019.111962]

Source

Source(1):

• Scientific Literature