ID: ALA5282727

Max Phase: Preclinical

Molecular Formula: C24H25N7O2S

Molecular Weight: 475.58

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cc4ccccc4n3C)s2)nn1

Standard InChI:  InChI=1S/C24H25N7O2S/c1-3-21(32)25-20-13-12-17(27-28-20)9-5-7-11-23-29-30-24(34-23)26-22(33)15-18-14-16-8-4-6-10-19(16)31(18)2/h3-4,6,8,10,12-14H,1,5,7,9,11,15H2,2H3,(H,25,28,32)(H,26,30,33)

Standard InChI Key:  PAOYOXAPDRPZKO-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: 475.58

Molecular Weight (Monoisotopic): 475.1790

AlogP: 3.69

#Rotatable Bonds: 10

Polar Surface Area: 114.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.94

CX Basic pKa: 1.87

CX LogP: 3.30

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.45

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