ID: ALA5278967

Max Phase: Preclinical

Molecular Formula: C34H26N6O6S2

Molecular Weight: 678.75

Representations

Canonical SMILES:  Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37+,40-38+

Standard InChI Key:  BEOHKTZPLVXCFG-NKPXSSHVSA-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: 678.75

Molecular Weight (Monoisotopic): 678.1355

AlogP: 8.65

#Rotatable Bonds: 8

Polar Surface Area: 210.22

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.92

CX Basic pKa: 2.92

CX LogP: 7.29

CX LogD: 3.06

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: -0.27

References

1. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y..  (2022)  Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers.,  241  [PMID:35939992] [10.1016/j.ejmech.2022.114650]

Source

Source(1):

• Scientific Literature