1-(2-(2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy)phenyl)-3-phenylpropan-1-one

ID: ALA1963280

PubChem CID: 56643486

Max Phase: Preclinical

Molecular Formula: C29H33NO3

Molecular Weight: 443.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H33NO3/c31-26(21-30-19-17-25(18-20-30)24-11-5-2-6-12-24)22-33-29-14-8-7-13-27(29)28(32)16-15-23-9-3-1-4-10-23/h1-14,25-26,31H,15-22H2

Standard InChI Key:  ZHUPKALTWVLYNU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1963280

   1-[2-[2-Hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride

2. Parent:

   

   ALA1963280

   1-[2-[2-Hydroxy-3-(4-phenylpiperidin-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: 443.59

Molecular Weight (Monoisotopic): 443.2460

AlogP: 5.12

#Rotatable Bonds: 10

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.98

CX LogP: 5.31

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.59

References

1. Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK..  (2012)  Lead optimization of antimalarial propafenone analogues.,  55  (13): [PMID:22708838] [10.1021/jm300286a]

Source

Source(1):

• Scientific Literature