ID: ALA5175611

Max Phase: Preclinical

Molecular Formula: C23H21F3N4O3SSe

Molecular Weight: 569.47

Representations

Canonical SMILES:  Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCCC[Se]C#N)cc2)cc1

Standard InChI:  InChI=1S/C23H21F3N4O3SSe/c1-16-5-7-17(8-6-16)20-14-21(23(24,25)26)28-30(20)18-9-11-19(12-10-18)34(32,33)29-22(31)4-2-3-13-35-15-27/h5-12,14H,2-4,13H2,1H3,(H,29,31)

Standard InChI Key:  FWGBZGUCTJBVBJ-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: 569.47

Molecular Weight (Monoisotopic): 570.0452

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Liu J, Zhang L, Guo L, Zeng Y, Guo Q, Yang C, Shu J, Liu W, Yang L..  (2022)  Novel bioactive hybrid Celecoxib-HDAC Inhibitor, induces apoptosis in human acute lymphoblastic leukemia cells.,  75  [PMID:36395680] [10.1016/j.bmc.2022.117085]

Source

Source(1):

• Scientific Literature