1-(9H-carbazol-4-yloxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol

ID: ALA1086542

PubChem CID: 46889810

Max Phase: Preclinical

Molecular Formula: C27H30N2O2

Molecular Weight: 414.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C27H30N2O2/c30-22(18-29-15-13-21(14-16-29)17-20-7-2-1-3-8-20)19-31-26-12-6-11-25-27(26)23-9-4-5-10-24(23)28-25/h1-12,21-22,28,30H,13-19H2

Standard InChI Key:  FNPRERNONGSACT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.3013  -17.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993  -18.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126  -18.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7250  -17.6589    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:

   

   ALA1086542

   1-(9H-carbazol-4-yloxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol

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: 414.55

Molecular Weight (Monoisotopic): 414.2307

AlogP: 5.02

#Rotatable Bonds: 7

Polar Surface Area: 48.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.98

CX LogP: 5.04

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.33

References

1. Tasler S, Baumgartner R, Aschenbrenner A, Ammendola A, Wolf K, Wieber T, Schachtner J, Blisse M, Quotschalla U, Ney P..  (2010)  A vHTS approach for the identification of beta-adrenoceptor ligands.,  20  (11): [PMID:20434333] [10.1016/j.bmcl.2010.04.009]

Source

Source(1):

• Scientific Literature