1-(benzo[d][1,3]dioxol-5-yl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

ID: ALA382604

PubChem CID: 44411400

Max Phase: Preclinical

Molecular Formula: C29H31NO4

Molecular Weight: 457.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C29H31NO4/c31-26(22-13-14-27-28(20-22)34-21-33-27)12-7-17-30-18-15-25(16-19-30)29(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-14,20,25,32H,7,12,15-19,21H2

Standard InChI Key:  GTVHXLDACMVUIE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA382604

   1-(Benzo[d][1,3]dioxol-5-yl)-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: 457.57

Molecular Weight (Monoisotopic): 457.2253

AlogP: 5.03

#Rotatable Bonds: 8

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 8.36

CX LogP: 4.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -0.48

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