ID: ALA5269877

Max Phase: Preclinical

Molecular Formula: C34H27N6NaO12S4

Molecular Weight: 838.88

Representations

Canonical SMILES:  Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12.[NaH]

Standard InChI:  InChI=1S/C34H26N6O12S4.Na.H/c35-29-11-13-31(27-17-23(53(41,42)43)7-9-25(27)29)39-37-21-5-3-19(33(15-21)55(47,48)49)1-2-20-4-6-22(16-34(20)56(50,51)52)38-40-32-14-12-30(36)26-10-8-24(18-28(26)32)54(44,45)46;;/h1-18H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/b2-1+,39-37+,40-38+;;

Standard InChI Key:  DXMXZCHPIBYHHS-BKNXFVSTSA-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: 838.88

Molecular Weight (Monoisotopic): 838.0492

AlogP: 7.15

#Rotatable Bonds: 10

Polar Surface Area: 318.96

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -3.43

CX Basic pKa: 2.67

CX LogP: 1.99

CX LogD: -3.33

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: -0.32

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