1-{2-[3-(2,2-Diphenyl-ethylamino)-2-hydroxy-propoxy]-phenyl}-3-phenyl-propan-1-one

ID: ALA145861

PubChem CID: 44364497

Max Phase: Preclinical

Molecular Formula: C32H33NO3

Molecular Weight: 479.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)c1ccccc1OCC(O)CNCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C32H33NO3/c34-28(22-33-23-30(26-14-6-2-7-15-26)27-16-8-3-9-17-27)24-36-32-19-11-10-18-29(32)31(35)21-20-25-12-4-1-5-13-25/h1-19,28,30,33-34H,20-24H2

Standard InChI Key:  FMIVAZYAYOFSEE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA145861

   1-(2-(3-(2,2-Diphenylethylamino)-2-hydroxypropoxy)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: 479.62

Molecular Weight (Monoisotopic): 479.2460

AlogP: 5.66

#Rotatable Bonds: 13

Polar Surface Area: 58.56

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.37

CX LogP: 6.17

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.29

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