15,18,21-trioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclohenicosaphane-3,12-dione

ID: ALA5288599

Chembl Id: CHEMBL5288599

Max Phase: Preclinical

Molecular Formula: C30H32N6O5S

Molecular Weight: 588.69

Names and Identifiers

Canonical SMILES:  O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1

Standard InChI:  InChI=1S/C30H32N6O5S/c37-27-19-21-5-3-8-24(17-21)40-15-13-39-14-16-41-25-9-4-6-22(18-25)20-28(38)32-30-36-35-29(42-30)10-2-1-7-23-11-12-26(31-27)34-33-23/h3-6,8-9,11-12,17-18H,1-2,7,10,13-16,19-20H2,(H,31,34,37)(H,32,36,38)

Standard InChI Key:  GEJVPRANQBRJHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288599

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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: 588.69

Molecular Weight (Monoisotopic): 588.2155

AlogP: 4.04

#Rotatable Bonds: ┄

Polar Surface Area: 137.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa: 2.88

CX LogP: 3.60

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: 0.34

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