ID: ALA5270918

Max Phase: Preclinical

Molecular Formula: C29H32N6O5S2

Molecular Weight: 608.75

Representations

Canonical SMILES:  O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCCc2nnc(s2)N1

Standard InChI:  InChI=1S/C29H32N6O5S2/c36-24-18-20-6-4-8-22(16-20)39-14-12-38-13-15-40-23-9-5-7-21(17-23)19-25(37)31-29-35-33-27(42-29)11-3-1-2-10-26-32-34-28(30-24)41-26/h4-9,16-17H,1-3,10-15,18-19H2,(H,30,34,36)(H,31,35,37)

Standard InChI Key:  DAOJBGHBXLWHHD-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: 608.75

Molecular Weight (Monoisotopic): 608.1876

AlogP: 4.50

#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: 4.10

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: 0.15

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