ID: ALA5208745

Max Phase: Preclinical

Molecular Formula: C22H24Cl2N2O4

Molecular Weight: 451.35

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)C(=O)O

Standard InChI:  InChI=1S/C22H24Cl2N2O4/c1-13(2)10-19(22(29)30)26-21(28)18(11-14-6-4-3-5-7-14)25-20(27)16-12-15(23)8-9-17(16)24/h3-9,12-13,18-19H,10-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-/m0/s1

Standard InChI Key:  PZZZWWOTFVTENW-OALUTQOASA-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: 451.35

Molecular Weight (Monoisotopic): 450.1113

AlogP: 3.95

#Rotatable Bonds: 9

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.71

CX Basic pKa:

CX LogP: 4.68

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.65

References

1. Wu X, Sun P, Chen X, Hua L, Cai H, Liu Z, Zhang C, Liang S, Chen Y, Wu D, Ou Y, Hu W, Yang Z..  (2022)  Discovery of a Novel Oral Proteasome Inhibitor to Block NLRP3 Inflammasome Activation with Anti-inflammation Activity.,  65  (18.0): [PMID:36063115] [10.1021/acs.jmedchem.2c00523]

Source

Source(1):

• Scientific Literature