1-[2-(2-Hydroxy-3-morpholin-4-yl-propoxy)-phenyl]-3-naphthalen-1-yl-propan-1-one

ID: ALA422315

PubChem CID: 11304687

Max Phase: Preclinical

Molecular Formula: C26H29NO4

Molecular Weight: 419.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CN1CCOCC1

Standard InChI:  InChI=1S/C26H29NO4/c28-22(18-27-14-16-30-17-15-27)19-31-26-11-4-3-10-24(26)25(29)13-12-21-8-5-7-20-6-1-2-9-23(20)21/h1-11,22,28H,12-19H2

Standard InChI Key:  ZXPWSOLCSBLNQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.4250   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9917    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 11  1  0
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 31 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA422315

   1-(2-(2-Hydroxy-3-morpholinopropoxy)phenyl)-3-(naphthalen-1-yl)propan-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: 419.52

Molecular Weight (Monoisotopic): 419.2097

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.83

CX LogP: 3.81

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.86

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