2-(4-chloro-3-methyl-phenoxy)-N-[4-[[2-(4-chloro-3-methyl-phenoxy)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide

ID: ALA5188918

Chembl Id: CHEMBL5188918

PubChem CID: 1179222

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N4O5

Molecular Weight: 465.29

Names and Identifiers

Canonical SMILES:  Cc1cc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl

Standard InChI:  InChI=1S/C20H18Cl2N4O5/c1-11-7-13(3-5-15(11)21)29-9-17(27)23-19-20(26-31-25-19)24-18(28)10-30-14-4-6-16(22)12(2)8-14/h3-8H,9-10H2,1-2H3,(H,23,25,27)(H,24,26,28)

Standard InChI Key:  LTUZXVBKPTUGTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188918

   N,N'-(1,2,5-oxadiazole-3,4-diyl)bis(2-(4-chloro-3-methylphenoxy)acetamide)

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

Calculated Properties

Molecular Weight: 465.29

Molecular Weight (Monoisotopic): 464.0654

AlogP: 4.03

#Rotatable Bonds: 8

Polar Surface Area: 115.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.28

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.27

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