15,19,23-trioxa-4,11-diaza-5,10(3,6)-dipyridazina-1,14(1,3)-dibenzenacyclotricosaphane-3,12-dione

ID: ALA5271248

Chembl Id: CHEMBL5271248

Max Phase: Preclinical

Molecular Formula: C34H38N6O5

Molecular Weight: 610.72

Names and Identifiers

Canonical SMILES:  O=C1Cc2cccc(c2)OCCCOCCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1

Standard InChI:  InChI=1S/C34H38N6O5/c41-33-23-25-7-3-11-29(21-25)44-19-5-17-43-18-6-20-45-30-12-4-8-26(22-30)24-34(42)36-32-16-14-28(38-40-32)10-2-1-9-27-13-15-31(35-33)39-37-27/h3-4,7-8,11-16,21-22H,1-2,5-6,9-10,17-20,23-24H2,(H,35,39,41)(H,36,40,42)

Standard InChI Key:  MUBLZKUWPDAGSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271248

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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: 610.72

Molecular Weight (Monoisotopic): 610.2904

AlogP: 4.76

#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: 3.67

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.29

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