N-Ethyl-N-[(6-(5-(4-[(3-methylbut-2-en-1-yl)oxy]phenyl)oxazol-2-yl)pyridin-3-yl)methyl]ethanamine

ID: ALA4079967

Chembl Id: CHEMBL4079967

PubChem CID: 137649651

Max Phase: Preclinical

Molecular Formula: C24H29N3O2

Molecular Weight: 391.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc(-c2ncc(-c3ccc(OCC=C(C)C)cc3)o2)nc1

Standard InChI:  InChI=1S/C24H29N3O2/c1-5-27(6-2)17-19-7-12-22(25-15-19)24-26-16-23(29-24)20-8-10-21(11-9-20)28-14-13-18(3)4/h7-13,15-16H,5-6,14,17H2,1-4H3

Standard InChI Key:  BZMHYDVTYOBKDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4079967

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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: 391.52

Molecular Weight (Monoisotopic): 391.2260

AlogP: 5.59

#Rotatable Bonds: 9

Polar Surface Area: 51.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.34

CX LogP: 4.53

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.70

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