ID: ALA5276705

Max Phase: Preclinical

Molecular Formula: C34H26N6O6S2

Molecular Weight: 678.75

Representations

Canonical SMILES:  Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1

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

Standard InChI Key:  ANGMGEOZQHWOBK-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: -3.29

CX Basic pKa: 0.81

CX LogP: 6.86

CX LogD: 3.06

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: -0.20

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