1-[5-Benzyloxy-2-(2-hydroxy-3-piperidin-1-yl-propoxy)-phenyl]-3-phenyl-propan-1-one

ID: ALA343400

PubChem CID: 10005083

Max Phase: Preclinical

Molecular Formula: C30H35NO4

Molecular Weight: 473.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OCC(O)CN1CCCCC1

Standard InChI:  InChI=1S/C30H35NO4/c32-26(21-31-18-8-3-9-19-31)23-35-30-17-15-27(34-22-25-12-6-2-7-13-25)20-28(30)29(33)16-14-24-10-4-1-5-11-24/h1-2,4-7,10-13,15,17,20,26,32H,3,8-9,14,16,18-19,21-23H2

Standard InChI Key:  YRJZDYAKHCFJLP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA343400

   1-(5-(Benzyloxy)-2-(2-hydroxy-3-(piperidin-1-yl)propoxy)phenyl)-3-phenylpropan-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: 473.61

Molecular Weight (Monoisotopic): 473.2566

AlogP: 5.31

#Rotatable Bonds: 12

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: ┄

CX Basic pKa: 8.01

CX LogP: 5.46

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.63

References

1. Fleischer R, Wiese M..  (2003)  Three-dimensional quantitative structure-activity relationship analysis of propafenone-type multidrug resistance modulators: influence of variable selection on test set predictivity.,  46  (23): [PMID:14584949] [10.1021/jm030876r]

2. Kaiser D, Terfloth L, Kopp S, Schulz J, de Laet R, Chiba P, Ecker GF, Gasteiger J..  (2007)  Self-organizing maps for identification of new inhibitors of P-glycoprotein.,  50  (7): [PMID:17352460] [10.1021/jm060604z]

Source

Source(1):

• Scientific Literature