6-selenocyanato-N-((4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)sulfonyl)hexanamide

ID: ALA5207892

PubChem CID: 168294665

Max Phase: Preclinical

Molecular Formula: C24H23F3N4O3SSe

Molecular Weight: 583.49

Names and Identifiers

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

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207892

   ---

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

Calculated Properties

Molecular Weight: 583.49

Molecular Weight (Monoisotopic): 584.0608

AlogP: ┄

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HBA: ┄

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#RO5 Violations (Lipinski): ┄

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CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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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