ID: ALA5282491

Max Phase: Preclinical

Molecular Formula: C20H21N7O2Se

Molecular Weight: 470.40

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1

Standard InChI:  InChI=1S/C20H21N7O2Se/c1-2-17(28)22-16-11-10-14(24-25-16)7-3-4-9-19-26-27-20(30-19)23-18(29)13-15-8-5-6-12-21-15/h2,5-6,8,10-12H,1,3-4,7,9,13H2,(H,22,25,28)(H,23,27,29)

Standard InChI Key:  TVZNWLCWOBFIOA-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: 470.40

Molecular Weight (Monoisotopic): 471.0922

AlogP:

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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:

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Np Likeness Score:

References

1. Song J, Pan C, Li J, Bai R, Zeng Z, Han Y, Chen Z, Hou W, Li Y, Ruan BH..  (2023)  Synthesis of Novel Kidney-Type Glutaminase Allosteric Inhibitors Targeting the Critical Lys-320 Residue.,  14  (1.0): [PMID:36655131] [10.1021/acsmedchemlett.2c00302]

Source

Source(1):

• Scientific Literature