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

ID: ALA4744977

PubChem CID: 162638966

Max Phase: Preclinical

Molecular Formula: C29H34N2O2

Molecular Weight: 442.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H34N2O2/c1-23(24-9-5-3-6-10-24)29(25-11-7-4-8-12-25)26-13-15-28(16-14-26)33-22-27(32)21-31-19-17-30(2)18-20-31/h3-16,27,32H,17-22H2,1-2H3/b29-23+

Standard InChI Key:  OHINMJXXIMLDAZ-BYNJWEBRSA-N

Molfile:  

 
     RDKit          2D

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   27.5302   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6567   -4.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7800   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0717   -5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4875   -4.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4829   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1863   -6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8966   -5.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6026   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744977

   ---

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: 442.60

Molecular Weight (Monoisotopic): 442.2620

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 5.12

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.60

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