2-(4-chloro-3-methylphenoxy)-N-(4-(4-isopropoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl)acetamide

ID: ALA5278030

Chembl Id: CHEMBL5278030

Max Phase: Preclinical

Molecular Formula: C21H22ClN3O4

Molecular Weight: 415.88

Names and Identifiers

Canonical SMILES:  Cc1cc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)c(C)c2)ccc1Cl

Standard InChI:  InChI=1S/C21H22ClN3O4/c1-12(2)28-18-8-5-15(9-14(18)4)20-21(25-29-24-20)23-19(26)11-27-16-6-7-17(22)13(3)10-16/h5-10,12H,11H2,1-4H3,(H,23,25,26)

Standard InChI Key:  FMHPXLPHLXOYEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278030

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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: 415.88

Molecular Weight (Monoisotopic): 415.1299

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.90

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