(S)-Methyl-1-[(6-(5-(4-[(3-methylbut-2-en-1-yl)oxy]phenyl)oxazol-2-yl)pyridin-3-yl)methyl]pyrrolidine-2-carboxylate

ID: ALA4059585

Chembl Id: CHEMBL4059585

PubChem CID: 137635377

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1CCCN1Cc1ccc(-c2ncc(-c3ccc(OCC=C(C)C)cc3)o2)nc1

Standard InChI:  InChI=1S/C26H29N3O4/c1-18(2)12-14-32-21-9-7-20(8-10-21)24-16-28-25(33-24)22-11-6-19(15-27-22)17-29-13-4-5-23(29)26(30)31-3/h6-12,15-16,23H,4-5,13-14,17H2,1-3H3/t23-/m0/s1

Standard InChI Key:  KWCAEMFGVDPGNT-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4059585

   ---

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: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 77.69

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.31

CX LogP: 4.06

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.51

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