ID: ALA5266367

Max Phase: Preclinical

Molecular Formula: C34H29N6NaO6S2

Molecular Weight: 680.77

Representations

Canonical SMILES:  Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C.[NaH]

Standard InChI:  InChI=1S/C34H28N6O6S2.Na.H/c1-19-15-21(37-39-29-17-31(47(41,42)43)25-7-3-5-9-27(25)33(29)35)11-13-23(19)24-14-12-22(16-20(24)2)38-40-30-18-32(48(44,45)46)26-8-4-6-10-28(26)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/b39-37+,40-38+;;

Standard InChI Key:  PTJLLMBFBMRJKP-DVDDBBOFSA-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: 680.77

Molecular Weight (Monoisotopic): 680.1512

AlogP: 8.77

#Rotatable Bonds: 7

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: -2.48

CX Basic pKa: 0.46

CX LogP: 4.58

CX LogD: 3.39

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.24

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