ID: ALA5275271

Max Phase: Preclinical

Molecular Formula: C32H38N6O7S2

Molecular Weight: 682.83

Representations

Canonical SMILES:  O=C1Cc2cccc(c2)OCCOCCOCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1

Standard InChI:  InChI=1S/C32H38N6O7S2/c39-27-21-23-5-3-7-25(19-23)44-17-15-42-13-11-41-12-14-43-16-18-45-26-8-4-6-24(20-26)22-28(40)34-32-38-36-30(47-32)10-2-1-9-29-35-37-31(33-27)46-29/h3-8,19-20H,1-2,9-18,21-22H2,(H,33,37,39)(H,34,38,40)

Standard InChI Key:  MOBLHOKTIHIAJP-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: 682.83

Molecular Weight (Monoisotopic): 682.2243

AlogP: 4.14

#Rotatable Bonds: 0

Polar Surface Area: 155.91

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.65

CX Basic pKa: 0.22

CX LogP: 3.56

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: 0.14

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