4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)-1-p-tolylbutan-1-one

ID: ALA207278

PubChem CID: 15230929

Max Phase: Preclinical

Molecular Formula: C29H33NO2

Molecular Weight: 427.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C29H33NO2/c1-23-14-16-24(17-15-23)28(31)13-8-20-30-21-18-27(19-22-30)29(32,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,27,32H,8,13,18-22H2,1H3

Standard InChI Key:  ASQUTXZYOFTTDB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.8061   -5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -5.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -6.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -6.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -5.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1020   -5.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 16  1  0
  7  8  2  0
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  9 10  2  0
  3 20  1  0
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  5 11  2  0
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  1  2  1  0
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 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA207278

   4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-1-p-tolylbutan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.59

Molecular Weight (Monoisotopic): 427.2511

AlogP: 5.61

#Rotatable Bonds: 8

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 8.41

CX LogP: 5.53

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.66

References

1. Lafite P, Dijols S, Buisson D, Macherey AC, Zeldin DC, Dansette PM, Mansuy D..  (2006)  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2.,  16  (10): [PMID:16495056] [10.1016/j.bmcl.2006.02.004]

Source

Source(1):

• Scientific Literature