ID: ALA5279004

Max Phase: Preclinical

Molecular Formula: C30H34N6O6S2

Molecular Weight: 638.77

Representations

Canonical SMILES:  O=C1Cc2ccc(cc2)OCCOCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1

Standard InChI:  InChI=1S/C30H34N6O6S2/c37-25-19-21-8-10-23(11-9-21)41-16-14-39-12-13-40-15-17-42-24-5-3-4-22(18-24)20-26(38)32-30-36-34-28(44-30)7-2-1-6-27-33-35-29(31-25)43-27/h3-5,8-11,18H,1-2,6-7,12-17,19-20H2,(H,31,35,37)(H,32,36,38)

Standard InChI Key:  POKOBDJLYRLKBP-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: 638.77

Molecular Weight (Monoisotopic): 638.1981

AlogP: 4.12

#Rotatable Bonds: 0

Polar Surface Area: 146.68

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.65

CX Basic pKa: 0.22

CX LogP: 3.61

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: 0.40

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