ID: ALA4793636

Max Phase: Preclinical

Molecular Formula: C17H15BrFN3O2Se

Molecular Weight: 390.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1

Standard InChI:  InChI=1S/C17H14FN3O2Se.BrH/c18-12-5-6-14-13(7-12)15(22)16(23)21(14)8-10-1-3-11(4-2-10)9-24-17(19)20;/h1-7H,8-9H2,(H3,19,20);1H

Standard InChI Key:  CHHFXKLWJHNWMA-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: 390.28

Molecular Weight (Monoisotopic): 391.0235

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Aromatic Rings:

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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