5-(4-[(3-Methylbut-2-en-1-yl)oxy]phenyl)-2-(5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl)oxazole

ID: ALA4103489

Chembl Id: CHEMBL4103489

PubChem CID: 137657733

Max Phase: Preclinical

Molecular Formula: C25H30N4O2

Molecular Weight: 418.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CN4CCN(C)CC4)cn3)o2)cc1

Standard InChI:  InChI=1S/C25H30N4O2/c1-19(2)10-15-30-22-7-5-21(6-8-22)24-17-27-25(31-24)23-9-4-20(16-26-23)18-29-13-11-28(3)12-14-29/h4-10,16-17H,11-15,18H2,1-3H3

Standard InChI Key:  JZLLMJQOVTXBAR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4103489

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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: 418.54

Molecular Weight (Monoisotopic): 418.2369

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 54.63

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: 3.67

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.69

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