1-(4-allylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

ID: ALA207831

PubChem CID: 11612187

Max Phase: Preclinical

Molecular Formula: C31H35NO2

Molecular Weight: 453.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C31H35NO2/c1-2-10-25-16-18-26(19-17-25)30(33)15-9-22-32-23-20-29(21-24-32)31(34,27-11-5-3-6-12-27)28-13-7-4-8-14-28/h2-8,11-14,16-19,29,34H,1,9-10,15,20-24H2

Standard InChI Key:  SJXXIFKOMSEXRL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA207831

   1-(4-Allylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-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: 453.63

Molecular Weight (Monoisotopic): 453.2668

AlogP: 6.03

#Rotatable Bonds: 10

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: 8.39

CX LogP: 6.12

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.33

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