rac-1-([1,1'-biphenyl]-4-yloxy)-3-(4-(pyridin-2-yl)piperazin-1-yl)propan-2-ol

ID: ALA4641529

PubChem CID: 2940158

Max Phase: Preclinical

Molecular Formula: C24H27N3O2

Molecular Weight: 389.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(c2ccccn2)CC1

Standard InChI:  InChI=1S/C24H27N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-13,22,28H,14-19H2

Standard InChI Key:  LWUOYPKNHLJBKL-UHFFFAOYSA-N

Molfile:  

 
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   40.1306   -2.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.9884   -2.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7041   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2752   -2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7034   -3.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4182   -4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.4119   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4641529

   1-(4-Phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

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: 389.50

Molecular Weight (Monoisotopic): 389.2103

AlogP: 3.31

#Rotatable Bonds: 7

Polar Surface Area: 48.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.23

CX LogP: 3.97

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.46

References

1. Chang Q, Long J, Hu L, Chen Z, Li Q, Hu G..  (2020)  Drug repurposing and rediscovery: Design, synthesis and preliminary biological evaluation of 1-arylamino-3-aryloxypropan-2-ols as anti-melanoma agents.,  28  (9): [PMID:32216987] [10.1016/j.bmc.2020.115404]

Source

Source(1):

• Scientific Literature