4-Benzhydryloxymethyl-1-[2-(4-methoxy-phenyl)-ethyl]-piperidine

ID: ALA9330

PubChem CID: 9909791

Max Phase: Preclinical

Molecular Formula: C28H33NO2

Molecular Weight: 415.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C28H33NO2/c1-30-27-14-12-23(13-15-27)16-19-29-20-17-24(18-21-29)22-31-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,24,28H,16-22H2,1H3

Standard InChI Key:  DZKOTCLZXYNJGQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.8875   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542  -16.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA9330

   4-(Benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine

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: 415.58

Molecular Weight (Monoisotopic): 415.2511

AlogP: 5.76

#Rotatable Bonds: 9

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 5.98

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.65

References

1. Burgess LE, Koch K, Cooper K, Biggers MS, Ramchandani M, Smitrovich JH, Gilbert EJ, Bruns MJ, Mather RJ, Donovan CB, Hanson DC.  (1997)  The SAR of UK-78,282: A novel blocker of human T cell Kv1.3 potassium channels,  7  (8): [10.1016/S0960-894X(97)00163-7]

2. McCalmont WF, Heady TN, Patterson JR, Lindenmuth MA, Haverstick DM, Gray LS, Macdonald TL..  (2004)  Design, synthesis, and biological evaluation of novel T-Type calcium channel antagonists.,  14  (14): [PMID:15203145] [10.1016/j.bmcl.2004.05.011]

Source

Source(1):

• Scientific Literature