ID: ALA4779334

Max Phase: Preclinical

Molecular Formula: C17H15BrClN3O2Se

Molecular Weight: 406.73

Molecule Type: Unknown

Representations

Canonical SMILES:  Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c32)cc1

Standard InChI:  InChI=1S/C17H14ClN3O2Se.BrH/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20;/h1-7H,8-9H2,(H3,19,20);1H

Standard InChI Key:  MAUZJUDTMADTBF-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: 406.73

Molecular Weight (Monoisotopic): 406.9940

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

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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