ID: ALA5277153

Max Phase: Preclinical

Molecular Formula: C28H30N6O5S2

Molecular Weight: 594.72

Representations

Canonical SMILES:  O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1

Standard InChI:  InChI=1S/C28H30N6O5S2/c35-23-17-19-5-3-7-21(15-19)38-13-11-37-12-14-39-22-8-4-6-20(16-22)18-24(36)30-28-34-32-26(41-28)10-2-1-9-25-31-33-27(29-23)40-25/h3-8,15-16H,1-2,9-14,17-18H2,(H,29,33,35)(H,30,34,36)

Standard InChI Key:  JJNXNWXNKHWSBU-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: 594.72

Molecular Weight (Monoisotopic): 594.1719

AlogP: 4.11

#Rotatable Bonds: 0

Polar Surface Area: 137.45

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.65

CX Basic pKa: 0.22

CX LogP: 3.66

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: 0.16

References

1. Lee EJ, Duggirala KB, Lee Y, Yun MR, Jang J, Cyriac R, Jung ME, Choi G, Chae CH, Cho BC, Lee K..  (2022)  Novel allosteric glutaminase 1 inhibitors with macrocyclic structure activity relationship analysis.,  75  [PMID:36038117] [10.1016/j.bmcl.2022.128956]

Source

Source(1):

• Scientific Literature