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

ID: ALA4094352

Chembl Id: CHEMBL4094352

PubChem CID: 137652588

Max Phase: Preclinical

Molecular Formula: C26H32N4O2

Molecular Weight: 432.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CN4CC[C@@H](N(C)C)C4)cn3)o2)cc1

Standard InChI:  InChI=1S/C26H32N4O2/c1-19(2)12-14-31-23-8-6-21(7-9-23)25-16-28-26(32-25)24-10-5-20(15-27-24)17-30-13-11-22(18-30)29(3)4/h5-10,12,15-16,22H,11,13-14,17-18H2,1-4H3/t22-/m1/s1

Standard InChI Key:  SJDNONVLZYNHJH-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4094352

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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: 432.57

Molecular Weight (Monoisotopic): 432.2525

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 54.63

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.11

CX LogP: 3.79

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.82

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