1-(4-(1,2-Diphenylprop-1-en-1-yl)phenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol

ID: ALA4764338

PubChem CID: 162661105

Max Phase: Preclinical

Molecular Formula: C34H36N2O2

Molecular Weight: 504.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccccc1)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H36N2O2/c1-27(28-11-5-2-6-12-28)34(29-13-7-3-8-14-29)30-17-19-33(20-18-30)38-26-32(37)25-35-21-23-36(24-22-35)31-15-9-4-10-16-31/h2-20,32,37H,21-26H2,1H3/b34-27+

Standard InChI Key:  SISGLKUXCHPGFV-DNGXXSEMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764338

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.67

Molecular Weight (Monoisotopic): 504.2777

AlogP: 6.23

#Rotatable Bonds: 9

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 7.01

CX LogD: 6.63

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.74

References

1. Rani S,Paul K.  (2020)  Triphenylethylene analogues: Design, synthesis and evaluation of antitumor activity and topoisomerase inhibitors.,  208  [PMID:32898794] [10.1016/j.ejmech.2020.112775]

Source

Source(1):

• Scientific Literature