N-[2-(9H-Carbazol-4-yl)ethyl]-2-(2-methoxyphenoxy)ethan-1-amine

ID: ALA4436343

PubChem CID: 155511898

Max Phase: Preclinical

Molecular Formula: C23H24N2O2

Molecular Weight: 360.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1OCCNCCc1cccc2[nH]c3ccccc3c12

Standard InChI:  InChI=1S/C23H24N2O2/c1-26-21-11-4-5-12-22(21)27-16-15-24-14-13-17-7-6-10-20-23(17)18-8-2-3-9-19(18)25-20/h2-12,24-25H,13-16H2,1H3

Standard InChI Key:  MJNGBHBPAWZUCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.1476  -13.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8658  -14.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5809  -13.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2991  -14.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0143  -13.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7308  -14.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4413  -13.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4387  -12.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7154  -12.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0078  -12.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2881  -12.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2817  -11.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5748  -14.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2919  -15.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0105  -14.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0076  -14.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5759  -14.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2883  -13.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9630  -13.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2946  -12.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1121  -12.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5956  -12.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2630  -11.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4421  -11.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9622  -12.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7180  -13.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4368  -14.0548    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:

   

   ALA4436343

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.46

Molecular Weight (Monoisotopic): 360.1838

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 46.28

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 4.42

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.10

References

1. Stanek M, Picard LP, Schmidt MF, Kaindl JM, Hübner H, Bouvier M, Weikert D, Gmeiner P..  (2019)  Hybridization of β-Adrenergic Agonists and Antagonists Confers G Protein Bias.,  62  (10): [PMID:31042379] [10.1021/acs.jmedchem.9b00349]

Source

Source(1):

• Scientific Literature