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

ID: ALA1086077

PubChem CID: 46889854

Max Phase: Preclinical

Molecular Formula: C27H27FN2O3

Molecular Weight: 446.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1

Standard InChI:  InChI=1S/C27H27FN2O3/c28-20-10-8-18(9-11-20)27(32)19-12-14-30(15-13-19)16-21(31)17-33-25-7-3-6-24-26(25)22-4-1-2-5-23(22)29-24/h1-11,19,21,29,31H,12-17H2

Standard InChI Key:  JUCXTUIBEHQPPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.9130   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6228   -0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0482    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4799   -0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1956   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9061   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1982    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4993    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0472   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7625   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7598    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0458    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6215    1.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4773   -0.8415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
  6  7  1  0
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  3 18  2  0
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 20 19  1  0
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  7  9  1  0
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  1  2  2  0
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  9 14  1  0
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  2  3  1  0
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 12 15  1  0
 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1086077

   (1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(4-fluorophenyl)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: 446.52

Molecular Weight (Monoisotopic): 446.2006

AlogP: 4.79

#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: 7.87

CX LogP: 4.29

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.79

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