4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-(2-hydroxyethyl)phenyl)butan-1-one

ID: ALA207389

PubChem CID: 44411159

Max Phase: Preclinical

Molecular Formula: C30H35NO3

Molecular Weight: 457.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCO)cc1

Standard InChI:  InChI=1S/C30H35NO3/c32-23-19-24-13-15-25(16-14-24)29(33)12-7-20-31-21-17-28(18-22-31)30(34,26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,13-16,28,32,34H,7,12,17-23H2

Standard InChI Key:  AOVFGEQZHDTSQA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA207389

   4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-(2-hydroxyethyl)phenyl)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: 457.61

Molecular Weight (Monoisotopic): 457.2617

AlogP: 4.83

#Rotatable Bonds: 10

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.22

CX Basic pKa: 8.41

CX LogP: 4.54

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.40

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