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

ID: ALA4776508

PubChem CID: 162640313

Max Phase: Preclinical

Molecular Formula: C30H36N2O2

Molecular Weight: 456.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(CC(O)COc2ccc(/C(=C(\C)c3ccccc3)c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C30H36N2O2/c1-3-31-18-20-32(21-19-31)22-28(33)23-34-29-16-14-27(15-17-29)30(26-12-8-5-9-13-26)24(2)25-10-6-4-7-11-25/h4-17,28,33H,3,18-23H2,1-2H3/b30-24+

Standard InChI Key:  KWQCQBJDOUDFGB-BGABXYSRSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4776508

   ---

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: 456.63

Molecular Weight (Monoisotopic): 456.2777

AlogP: 5.04

#Rotatable Bonds: 9

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.93

CX LogP: 5.48

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.63

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