6-[((6-(5-(4-[(3-Methylbut-2-en-1-yl)oxy]phenyl)oxazol-2-yl)pyridin-3-yl)methyl)amino]hexan-1-ol

ID: ALA4068037

Chembl Id: CHEMBL4068037

PubChem CID: 137632512

Max Phase: Preclinical

Molecular Formula: C26H33N3O3

Molecular Weight: 435.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H33N3O3/c1-20(2)13-16-31-23-10-8-22(9-11-23)25-19-29-26(32-25)24-12-7-21(18-28-24)17-27-14-5-3-4-6-15-30/h7-13,18-19,27,30H,3-6,14-17H2,1-2H3

Standard InChI Key:  FURJUJZQPKSZNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4068037

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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: 435.57

Molecular Weight (Monoisotopic): 435.2522

AlogP: 5.39

#Rotatable Bonds: 13

Polar Surface Area: 80.41

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.07

CX LogP: 4.21

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.22

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