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

ID: ALA3774642

Chembl Id: CHEMBL3774642

PubChem CID: 127031749

Max Phase: Preclinical

Molecular Formula: C38H49NO3

Molecular Weight: 567.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C38H49NO3/c1-3-4-5-6-7-8-13-18-37(40)42-36-25-21-34(22-26-36)38(31(2)32-16-11-9-12-17-32)33-19-23-35(24-20-33)41-30-29-39-27-14-10-15-28-39/h9,11-12,16-17,19-26H,3-8,10,13-15,18,27-30H2,1-2H3/b38-31-

Standard InChI Key:  LLVNOWIAZUYIKY-NXKIGICWSA-N

Alternative Forms

1. Parent:

   

   ALA3774642

   ---

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: 567.81

Molecular Weight (Monoisotopic): 567.3712

AlogP: 9.58

#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: 8.83

CX LogP: 10.18

CX LogD: 8.74

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.07

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