rac-1-(([1,1'-biphenyl]-4-ylmethyl)amino)-3-(3-(phenylamino)phenoxy)propan-2-ol

ID: ALA4647987

PubChem CID: 156021169

Max Phase: Preclinical

Molecular Formula: C28H28N2O2

Molecular Weight: 424.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC(CNCc1ccc(-c2ccccc2)cc1)COc1cccc(Nc2ccccc2)c1

Standard InChI:  InChI=1S/C28H28N2O2/c31-27(20-29-19-22-14-16-24(17-15-22)23-8-3-1-4-9-23)21-32-28-13-7-12-26(18-28)30-25-10-5-2-6-11-25/h1-18,27,29-31H,19-21H2

Standard InChI Key:  OOXIDWAKDUZBSL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4647987

   ---

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: 424.54

Molecular Weight (Monoisotopic): 424.2151

AlogP: 5.63

#Rotatable Bonds: 10

Polar Surface Area: 53.52

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.61

CX LogP: 5.63

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.84

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