3-(4-(4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)propyl acetate

ID: ALA378460

PubChem CID: 44411291

Max Phase: Preclinical

Molecular Formula: C33H39NO4

Molecular Weight: 513.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C33H39NO4/c1-26(35)38-25-9-10-27-16-18-28(19-17-27)32(36)15-8-22-34-23-20-31(21-24-34)33(37,29-11-4-2-5-12-29)30-13-6-3-7-14-30/h2-7,11-14,16-19,31,37H,8-10,15,20-25H2,1H3

Standard InChI Key:  FSWBIKQBUVIPHY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA378460

   3-(4-(4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)propyl acetate

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: 513.68

Molecular Weight (Monoisotopic): 513.2879

AlogP: 5.79

#Rotatable Bonds: 12

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.22

CX Basic pKa: 8.39

CX LogP: 5.43

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.31

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