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

ID: ALA3775224

Chembl Id: CHEMBL3775224

PubChem CID: 127033895

Max Phase: Preclinical

Molecular Formula: C31H35NO3

Molecular Weight: 469.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1

Standard InChI:  InChI=1S/C31H35NO3/c1-3-9-30(33)35-29-18-14-27(15-19-29)31(24(2)25-10-5-4-6-11-25)26-12-16-28(17-13-26)34-23-22-32-20-7-8-21-32/h4-6,10-19H,3,7-9,20-23H2,1-2H3/b31-24-

Standard InChI Key:  WOYOHLGLNFXJCR-QLTSDVKISA-N

Alternative Forms

1. Parent:

   

   ALA3775224

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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: 469.63

Molecular Weight (Monoisotopic): 469.2617

AlogP: 6.85

#Rotatable Bonds: 10

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: 8.96

CX LogP: 7.06

CX LogD: 5.50

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -0.50

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