(E/Z)-4-(2-phenyl-1-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)prop-1-en-1-yl)phenyl decanoate

ID: ALA3775978

Chembl Id: CHEMBL3775978

PubChem CID: 127033896

Max Phase: Preclinical

Molecular Formula: C37H47NO3

Molecular Weight: 553.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1

Standard InChI:  InChI=1S/C37H47NO3/c1-3-4-5-6-7-8-12-17-36(39)41-35-24-20-33(21-25-35)37(30(2)31-15-10-9-11-16-31)32-18-22-34(23-19-32)40-29-28-38-26-13-14-27-38/h9-11,15-16,18-25H,3-8,12-14,17,26-29H2,1-2H3/b37-30-

Standard InChI Key:  APRXGOORLSVCDR-ONQIKCEGSA-N

Alternative Forms

1. Parent:

   

   ALA3775978

   ---

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: 553.79

Molecular Weight (Monoisotopic): 553.3556

AlogP: 9.19

#Rotatable Bonds: 16

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 9.73

CX LogD: 8.17

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.08

Np Likeness Score: -0.38

References

1. Ahmed NS, Elghazawy NH, ElHady AK, Engel M, Hartmann RW, Abadi AH..  (2016)  Design and synthesis of novel tamoxifen analogues that avoid CYP2D6 metabolism.,  112  [PMID:26896706] [10.1016/j.ejmech.2016.02.026]

Source

Source(1):

• Scientific Literature