ID: ALA5207892

Max Phase: Preclinical

Molecular Formula: C24H23F3N4O3SSe

Molecular Weight: 583.49

Representations

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

Standard InChI:  InChI=1S/C24H23F3N4O3SSe/c1-17-6-8-18(9-7-17)21-15-22(24(25,26)27)29-31(21)19-10-12-20(13-11-19)35(33,34)30-23(32)5-3-2-4-14-36-16-28/h6-13,15H,2-5,14H2,1H3,(H,30,32)

Standard InChI Key:  VCIRSVXGQNGJDP-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: 583.49

Molecular Weight (Monoisotopic): 584.0608

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

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