ID: ALA5200883

Max Phase: Preclinical

Molecular Formula: C21H17F3N4O3SSe

Molecular Weight: 541.41

Representations

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

Standard InChI:  InChI=1S/C21H17F3N4O3SSe/c1-14-2-4-15(5-3-14)18-12-19(21(22,23)24)26-28(18)16-6-8-17(9-7-16)32(30,31)27-20(29)10-11-33-13-25/h2-9,12H,10-11H2,1H3,(H,27,29)

Standard InChI Key:  BAXMLRRVDRBMOE-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: 541.41

Molecular Weight (Monoisotopic): 542.0139

AlogP:

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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. 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