3-((4-(5-Benzyl-1,2,4-oxadiazol-3-yl)benzyl)oxy)-N-hydroxybenzamide

ID: ALA4464771

Chembl Id: CHEMBL4464771

PubChem CID: 155530518

Max Phase: Preclinical

Molecular Formula: C23H19N3O4

Molecular Weight: 401.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(OCc2ccc(-c3noc(Cc4ccccc4)n3)cc2)c1

Standard InChI:  InChI=1S/C23H19N3O4/c27-23(25-28)19-7-4-8-20(14-19)29-15-17-9-11-18(12-10-17)22-24-21(30-26-22)13-16-5-2-1-3-6-16/h1-12,14,28H,13,15H2,(H,25,27)

Standard InChI Key:  KPGBMURBITWUBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4464771

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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

Calculated Properties

Molecular Weight: 401.42

Molecular Weight (Monoisotopic): 401.1376

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 97.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.99

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.47

References

1. Yang K, Yu J, Nong K, Wang Y, Niu A, Chen W, Dong J, Wang J..  (2020)  Discovery of Potent, Selective, and Direct Acid Sphingomyelinase Inhibitors with Antidepressant Activity.,  63  (3): [PMID:31944697] [10.1021/acs.jmedchem.9b00739]

Source

Source(1):

• Scientific Literature