N,N-Dimethyl-1-(6-(5-(4-[(3-methylbut-2-en-1-yl)oxy]phenyl)oxazol-2-yl)pyridin-3-yl)methanamine

ID: ALA4102712

Chembl Id: CHEMBL4102712

PubChem CID: 137657432

Max Phase: Preclinical

Molecular Formula: C22H25N3O2

Molecular Weight: 363.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H25N3O2/c1-16(2)11-12-26-19-8-6-18(7-9-19)21-14-24-22(27-21)20-10-5-17(13-23-20)15-25(3)4/h5-11,13-14H,12,15H2,1-4H3

Standard InChI Key:  VZEYCURDTJPXBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4102712

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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: 363.46

Molecular Weight (Monoisotopic): 363.1947

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 51.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.78

CX LogP: 3.82

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

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