ID: ALA5267355

Max Phase: Preclinical

Molecular Formula: C27H25N7O4Se

Molecular Weight: 590.50

Representations

Canonical SMILES:  O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1

Standard InChI:  InChI=1S/C27H25N7O4Se/c35-24(13-9-18-8-11-21-22(15-18)38-17-37-21)29-23-12-10-19(31-32-23)5-1-2-7-26-33-34-27(39-26)30-25(36)16-20-6-3-4-14-28-20/h3-4,6,8-15H,1-2,5,7,16-17H2,(H,29,32,35)(H,30,34,36)/b13-9+

Standard InChI Key:  IGUSAXDXFTWQKD-UKTHLTGXSA-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: 590.50

Molecular Weight (Monoisotopic): 591.1133

AlogP:

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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:

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QED Weighted:

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