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

ID: ALA3774660

Chembl Id: CHEMBL3774660

PubChem CID: 20227298

Max Phase: Preclinical

Molecular Formula: C25H27NO2

Molecular Weight: 373.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1

Standard InChI:  InChI=1S/C25H27NO2/c1-19(20-7-5-4-6-8-20)25(21-9-13-23(27)14-10-21)22-11-15-24(16-12-22)28-18-17-26(2)3/h4-16,27H,17-18H2,1-3H3/b25-19+

Standard InChI Key:  VQPMXTYBBIBWJS-NCELDCMTSA-N

Alternative Forms

1. Parent:

   

   ALA3774660

   4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenol

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: 373.50

Molecular Weight (Monoisotopic): 373.2042

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.45

CX Basic pKa: 8.67

CX LogP: 5.25

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

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