1-[(6-(5-(4-[(3-Methylbut-2-en-1-yl)oxy]phenyl)oxazol-2-yl]pyridin-3-yl)methyl)pyrrolidin-2-one

ID: ALA4084392

Chembl Id: CHEMBL4084392

PubChem CID: 137646559

Max Phase: Preclinical

Molecular Formula: C24H25N3O3

Molecular Weight: 403.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CN4CCCC4=O)cn3)o2)cc1

Standard InChI:  InChI=1S/C24H25N3O3/c1-17(2)11-13-29-20-8-6-19(7-9-20)22-15-26-24(30-22)21-10-5-18(14-25-21)16-27-12-3-4-23(27)28/h5-11,14-15H,3-4,12-13,16H2,1-2H3

Standard InChI Key:  WAJZRTFMGWLJBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4084392

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.48

Molecular Weight (Monoisotopic): 403.1896

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 68.46

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.58

References

1. Robles AJ, McCowen S, Cai S, Glassman M, Ruiz F, Cichewicz RH, McHardy SF, Mooberry SL..  (2017)  Structure-Activity Relationships of New Natural Product-Based Diaryloxazoles with Selective Activity against Androgen Receptor-Positive Breast Cancer Cells.,  60  (22): [PMID:29053266] [10.1021/acs.jmedchem.7b01228]

Source

Source(1):

• Scientific Literature