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

ID: ALA3775283

Chembl Id: CHEMBL3775283

PubChem CID: 127031748

Max Phase: Preclinical

Molecular Formula: C30H33NO3

Molecular Weight: 455.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H33NO3/c1-23(25-9-5-3-6-10-25)30(27-13-17-29(18-14-27)34-24(2)32)26-11-15-28(16-12-26)33-22-21-31-19-7-4-8-20-31/h3,5-6,9-18H,4,7-8,19-22H2,1-2H3/b30-23-

Standard InChI Key:  VWFHTBKIJAXKMM-WMMMYUQOSA-N

Alternative Forms

1. Parent:

   

   ALA3775283

   ---

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: 455.60

Molecular Weight (Monoisotopic): 455.2460

AlogP: 6.46

#Rotatable Bonds: 8

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.83

CX LogP: 6.36

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.45

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