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

ID: ALA3775016

Chembl Id: CHEMBL3775016

PubChem CID: 127030254

Max Phase: Preclinical

Molecular Formula: C27H29NO2

Molecular Weight: 399.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+

Standard InChI Key:  DFHBLNUDXVTIIS-SZXQPVLSSA-N

Alternative Forms

1. Parent:

   

   ALA3775016

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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: 399.53

Molecular Weight (Monoisotopic): 399.2198

AlogP: 5.85

#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: 9.50

CX Basic pKa: 8.81

CX LogP: 5.58

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

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