ID: ALA5175111

Max Phase: Preclinical

Molecular Formula: C34H28N6O9S3

Molecular Weight: 760.83

Representations

Canonical SMILES:  Cc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12

Standard InChI:  InChI=1S/C34H28N6O9S3/c1-18-13-20(4-11-29(18)37-39-33-26-8-6-24(50(41,42)43)15-22(26)3-10-28(33)35)21-5-12-30(19(2)14-21)38-40-34-27-9-7-25(51(44,45)46)16-23(27)17-31(32(34)36)52(47,48)49/h3-17H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b39-37+,40-38+

Standard InChI Key:  OFGVQLJUXSRVEG-HVMBLDELSA-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: 760.83

Molecular Weight (Monoisotopic): 760.1080

AlogP: 8.01

#Rotatable Bonds: 8

Polar Surface Area: 264.59

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.92

CX Basic pKa: 0.87

CX LogP: 3.24

CX LogD: 0.19

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.37

References

1. Hua D, Wu X..  (2022)  Small-molecule inhibitors targeting small ubiquitin-like modifier pathway for the treatment of cancers and other diseases.,  233  [PMID:35247754] [10.1016/j.ejmech.2022.114227]

2. 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