ID: ALA5283916

Max Phase: Preclinical

Molecular Formula: C31H34N6O4S

Molecular Weight: 586.72

Representations

Canonical SMILES:  O=C1Cc2cccc(c2)OCCCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1

Standard InChI:  InChI=1S/C31H34N6O4S/c38-28-20-22-8-6-11-25(18-22)40-16-4-1-5-17-41-26-12-7-9-23(19-26)21-29(39)33-31-37-36-30(42-31)13-3-2-10-24-14-15-27(32-28)35-34-24/h6-9,11-12,14-15,18-19H,1-5,10,13,16-17,20-21H2,(H,32,35,38)(H,33,37,39)

Standard InChI Key:  UOAOWZYSRRUZJX-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: 586.72

Molecular Weight (Monoisotopic): 586.2362

AlogP: 5.20

#Rotatable Bonds: 0

Polar Surface Area: 128.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa: 1.89

CX LogP: 4.67

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: 0.48

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