1-(9H-carbazol-4-yloxy)-3-(4-(pyridin-3-ylmethyl)piperidin-1-yl)propan-2-ol

ID: ALA1082501

PubChem CID: 46889812

Max Phase: Preclinical

Molecular Formula: C26H29N3O2

Molecular Weight: 415.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2cccnc2)CC1

Standard InChI:  InChI=1S/C26H29N3O2/c30-21(17-29-13-10-19(11-14-29)15-20-5-4-12-27-16-20)18-31-25-9-3-8-24-26(25)22-6-1-2-7-23(22)28-24/h1-9,12,16,19,21,28,30H,10-11,13-15,17-18H2

Standard InChI Key:  XSVDIPPEZOQKGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.2644  -23.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9198  -22.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517  -23.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497  -23.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631  -24.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783  -23.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756  -23.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617  -22.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
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  9 14  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1082501

   1-(9H-carbazol-4-yloxy)-3-(4-(pyridin-3-ylmethyl)piperidin-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: 415.54

Molecular Weight (Monoisotopic): 415.2260

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 61.38

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.87

CX LogP: 3.82

CX LogD: 2.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.50

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