ID: ALA4763602

Max Phase: Preclinical

Molecular Formula: C18H15BrF3N3O2Se

Molecular Weight: 440.28

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C18H14F3N3O2Se.BrH/c19-18(20,21)13-3-1-2-12-14(13)24(16(26)15(12)25)8-10-4-6-11(7-5-10)9-27-17(22)23;/h1-7H,8-9H2,(H3,22,23);1H

Standard InChI Key:  KUSQDMOVNPUAGB-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: 440.28

Molecular Weight (Monoisotopic): 441.0203

AlogP:

#Rotatable Bonds:

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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