15,18,21-trioxa-4,11-diaza-5,10(3,6)-dipyridazina-1,14(1,3)-dibenzenacyclohenicosaphane-3,12-dione

ID: ALA5270634

Chembl Id: CHEMBL5270634

Max Phase: Preclinical

Molecular Formula: C32H34N6O5

Molecular Weight: 582.66

Names and Identifiers

Canonical SMILES:  O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1

Standard InChI:  InChI=1S/C32H34N6O5/c39-31-21-23-5-3-9-27(19-23)42-17-15-41-16-18-43-28-10-4-6-24(20-28)22-32(40)34-30-14-12-26(36-38-30)8-2-1-7-25-11-13-29(33-31)37-35-25/h3-6,9-14,19-20H,1-2,7-8,15-18,21-22H2,(H,33,37,39)(H,34,38,40)

Standard InChI Key:  FSFUVKMHLNWGIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270634

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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

Calculated Properties

Molecular Weight: 582.66

Molecular Weight (Monoisotopic): 582.2591

AlogP: 3.98

#Rotatable Bonds: ┄

Polar Surface Area: 137.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.00

CX Basic pKa: 3.19

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: 0.33

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