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

ID: ALA3775410

Chembl Id: CHEMBL3775410

PubChem CID: 127033893

Max Phase: Preclinical

Molecular Formula: C35H45NO3

Molecular Weight: 527.75

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H45NO3/c1-5-6-7-8-9-10-14-17-34(37)39-33-24-20-31(21-25-33)35(28(2)29-15-12-11-13-16-29)30-18-22-32(23-19-30)38-27-26-36(3)4/h11-13,15-16,18-25H,5-10,14,17,26-27H2,1-4H3/b35-28-

Standard InChI Key:  KVPKHBMAUZJRMT-NUDFZHEQSA-N

Alternative Forms

1. Parent:

   

   ALA3775410

   ---

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: 527.75

Molecular Weight (Monoisotopic): 527.3399

AlogP: 8.65

#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: 8.76

CX LogP: 9.33

CX LogD: 7.95

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: -0.25

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