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

ID: ALA4740581

PubChem CID: 162645124

Max Phase: Preclinical

Molecular Formula: C28H27N3O2

Molecular Weight: 437.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccccc1)c1ccc(OCC(O)CNc2cnccn2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C28H27N3O2/c1-21(22-8-4-2-5-9-22)28(23-10-6-3-7-11-23)24-12-14-26(15-13-24)33-20-25(32)18-31-27-19-29-16-17-30-27/h2-17,19,25,32H,18,20H2,1H3,(H,30,31)/b28-21+

Standard InChI Key:  CNJZQTNGSFQNCF-SGWCAAJKSA-N

Molfile:  

 
     RDKit          2D

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   28.6652  -28.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3732  -28.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0829  -28.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0800  -27.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9585  -27.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9583  -26.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2509  -27.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6659  -25.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2505  -25.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5432  -27.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5486  -28.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2528  -28.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7916  -28.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4996  -28.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2071  -28.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9150  -28.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2067  -29.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6225  -28.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3304  -28.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0370  -28.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7444  -28.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7452  -27.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0328  -27.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -27.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6  1  1  0
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  9 17  2  0
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  4 22  1  0
 22 23  1  0
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 24 25  1  0
 24 26  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740581

   ---

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: 437.54

Molecular Weight (Monoisotopic): 437.2103

AlogP: 5.31

#Rotatable Bonds: 9

Polar Surface Area: 67.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.04

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

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