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

ID: ALA5265789

Chembl Id: CHEMBL5265789

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N4O5

Molecular Weight: 437.24

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1)Nc1nonc1NC(=O)COc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H14Cl2N4O5/c19-11-1-5-13(6-2-11)27-9-15(25)21-17-18(24-29-23-17)22-16(26)10-28-14-7-3-12(20)4-8-14/h1-8H,9-10H2,(H,21,23,25)(H,22,24,26)

Standard InChI Key:  LFJYDFPHTVHUPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265789

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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: 437.24

Molecular Weight (Monoisotopic): 436.0341

AlogP: 3.41

#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: 3.47

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.22

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