(E/Z)-4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylprop-1-en-1-yl)phenyl butyrate

ID: ALA3775006

Chembl Id: CHEMBL3775006

PubChem CID: 127029860

Max Phase: Preclinical

Molecular Formula: C29H33NO3

Molecular Weight: 443.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H33NO3/c1-5-9-28(31)33-27-18-14-25(15-19-27)29(22(2)23-10-7-6-8-11-23)24-12-16-26(17-13-24)32-21-20-30(3)4/h6-8,10-19H,5,9,20-21H2,1-4H3/b29-22-

Standard InChI Key:  VOQJVTVQBYNZTP-IADYIPOJSA-N

Alternative Forms

1. Parent:

   

   ALA3775006

   ---

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: 443.59

Molecular Weight (Monoisotopic): 443.2460

AlogP: 6.31

#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: 8.76

CX LogP: 6.66

CX LogD: 5.28

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: -0.37

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