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

ID: ALA3775375

Chembl Id: CHEMBL3775375

PubChem CID: 127034384

Max Phase: Preclinical

Molecular Formula: C32H37NO3

Molecular Weight: 483.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H37NO3/c1-3-10-31(34)36-30-19-15-28(16-20-30)32(25(2)26-11-6-4-7-12-26)27-13-17-29(18-14-27)35-24-23-33-21-8-5-9-22-33/h4,6-7,11-20H,3,5,8-10,21-24H2,1-2H3/b32-25-

Standard InChI Key:  AORALRKWFBWVFP-MKCFTUBBSA-N

Alternative Forms

1. Parent:

   

   ALA3775375

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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: 483.65

Molecular Weight (Monoisotopic): 483.2773

AlogP: 7.24

#Rotatable Bonds: 10

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: 7.51

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -0.50

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