ID: ALA5284751

Max Phase: Preclinical

Molecular Formula: C26H23F2N7O2Se

Molecular Weight: 582.47

Representations

Canonical SMILES:  O=C(/C=C/c1cc(F)ccc1F)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1

Standard InChI:  InChI=1S/C26H23F2N7O2Se/c27-18-9-11-21(28)17(15-18)8-13-23(36)30-22-12-10-19(32-33-22)5-1-2-7-25-34-35-26(38-25)31-24(37)16-20-6-3-4-14-29-20/h3-4,6,8-15H,1-2,5,7,16H2,(H,30,33,36)(H,31,35,37)/b13-8+

Standard InChI Key:  VXHBAVYDYHGTBB-MDWZMJQESA-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: 582.47

Molecular Weight (Monoisotopic): 583.1047

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. 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