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

ID: ALA3774647

Chembl Id: CHEMBL3774647

PubChem CID: 127030255

Max Phase: Preclinical

Molecular Formula: C28H31NO2

Molecular Weight: 413.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C28H31NO2/c1-22(23-8-4-2-5-9-23)28(24-10-14-26(30)15-11-24)25-12-16-27(17-13-25)31-21-20-29-18-6-3-7-19-29/h2,4-5,8-17,30H,3,6-7,18-21H2,1H3/b28-22+

Standard InChI Key:  DQYOYKPEXFRMRE-XAYXJRQQSA-N

Alternative Forms

1. Parent:

   

   ALA3774647

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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: 413.56

Molecular Weight (Monoisotopic): 413.2355

AlogP: 6.24

#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: 9.47

CX Basic pKa: 8.71

CX LogP: 6.08

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.41

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