(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(phenyl)methanone

ID: ALA1082827

PubChem CID: 46889852

Max Phase: Preclinical

Molecular Formula: C27H28N2O3

Molecular Weight: 428.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1

Standard InChI:  InChI=1S/C27H28N2O3/c30-21(17-29-15-13-20(14-16-29)27(31)19-7-2-1-3-8-19)18-32-25-12-6-11-24-26(25)22-9-4-5-10-23(22)28-24/h1-12,20-21,28,30H,13-18H2

Standard InChI Key:  ZWXYSVRFDSVYEU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.3433  -24.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246  -22.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0560  -23.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7714  -24.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7417  -21.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -21.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408  -22.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9113  -22.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093  -23.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6227  -24.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377  -23.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3351  -22.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6213  -22.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1972  -21.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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  3 18  2  0
  6  8  1  0
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 20 19  1  0
 19 17  1  0
  7  9  1  0
  9 10  1  0
 20 21  2  0
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  1  2  2  0
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  4  5  1  0
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 16  1  1  0
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  5  6  1  0
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  9 14  1  0
 26 27  2  0
 10 11  1  0
 27 28  1  0
 11 12  1  0
 28 29  2  0
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 29 30  1  0
 13 14  1  0
 30 31  2  0
 31 26  1  0
  2  3  1  0
 15 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1082827

   (1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(phenyl)methanone

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: 428.53

Molecular Weight (Monoisotopic): 428.2100

AlogP: 4.66

#Rotatable Bonds: 7

Polar Surface Area: 65.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.90

CX LogP: 4.15

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.53

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