(5H-Dibenzo[b,f]azepin-5-yl)(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)methanone

ID: ALA4749090

PubChem CID: 162649400

Max Phase: Preclinical

Molecular Formula: C28H28N2O2

Molecular Weight: 424.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2C=Cc2ccccc21

Standard InChI:  InChI=1S/C28H28N2O2/c31-28(24-14-16-25(17-15-24)32-21-7-20-29-18-5-6-19-29)30-26-10-3-1-8-22(26)12-13-23-9-2-4-11-27(23)30/h1-4,8-17H,5-7,18-21H2

Standard InChI Key:  XGZVQNVRMIBECZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.9691  -13.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6813  -14.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1075  -14.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8146  -13.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5271  -14.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2383  -13.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9507  -14.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5466  -13.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2581  -11.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9987  -11.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002  -12.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3830  -11.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5609  -11.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9581  -10.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5255  -11.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373  -10.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5503  -10.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9506  -11.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9342  -12.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
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 11 15  1  0
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 16 17  1  0
 17 18  1  0
 18 11  1  0
 14 27  1  0
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 28 19  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4749090

   ---

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: 424.54

Molecular Weight (Monoisotopic): 424.2151

AlogP: 6.01

#Rotatable Bonds: 6

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 5.28

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.80

References

1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ.  (2020)  The neuronal calcium ion channel activity of constrained analogues of MONIRO-1.,  28  (18): [PMID:32828422] [10.1016/j.bmc.2020.115655]

Source

Source(1):

• Scientific Literature