ID: ALA4795253

Max Phase: Preclinical

Molecular Formula: C26H26N2O8S3

Molecular Weight: 590.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1ccc(S(=O)(=O)N(c2ccc3c(c2)N(S(C)(=O)=O)CCC3)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1

Standard InChI:  InChI=1S/C26H26N2O8S3/c1-18(29)20-7-12-24(13-8-20)38(33,34)28(39(35,36)25-14-9-21(10-15-25)19(2)30)23-11-6-22-5-4-16-27(26(22)17-23)37(3,31)32/h6-15,17H,4-5,16H2,1-3H3

Standard InChI Key:  JFEVMHYDPVBRGT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 590.70

Molecular Weight (Monoisotopic): 590.0851

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 143.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.96

References

1. Dai Z,Chen XY,An LY,Li CC,Zhao N,Yang F,You ST,Hou CZ,Li K,Jiang C,You QD,Di B,Xu LL.  (2021)  Development of Novel Tetrahydroquinoline Inhibitors of NLRP3 Inflammasome for Potential Treatment of DSS-Induced Mouse Colitis.,  64  (1.0): [PMID:33332136] [10.1021/acs.jmedchem.0c01924]

Source

Source(1):

• Scientific Literature