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

ID: ALA3775129

Chembl Id: CHEMBL3775129

PubChem CID: 127033892

Max Phase: Preclinical

Molecular Formula: C27H29NO3

Molecular Weight: 415.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H29NO3/c1-20(22-8-6-5-7-9-22)27(24-12-16-26(17-13-24)31-21(2)29)23-10-14-25(15-11-23)30-19-18-28(3)4/h5-17H,18-19H2,1-4H3/b27-20+

Standard InChI Key:  WRTPPNKLPHNGIQ-NHFJDJAPSA-N

Alternative Forms

1. Parent:

   

   ALA3775129

   ---

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: 415.53

Molecular Weight (Monoisotopic): 415.2147

AlogP: 5.53

#Rotatable Bonds: 8

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: 5.51

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -0.30

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