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

ID: ALA4781385

PubChem CID: 162664970

Max Phase: Preclinical

Molecular Formula: C26H26N2O2

Molecular Weight: 398.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(C(=O)N2c3ccccc3C=Cc3ccccc32)cc1

Standard InChI:  InChI=1S/C26H26N2O2/c1-27(2)18-7-19-30-23-16-14-22(15-17-23)26(29)28-24-10-5-3-8-20(24)12-13-21-9-4-6-11-25(21)28/h3-6,8-17H,7,18-19H2,1-2H3

Standard InChI Key:  CXRYGXQLDCNCCK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.2036   -3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234   -5.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1613   -5.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9113   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0911   -2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4885   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0588   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8744   -1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4663   -3.2566    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:

   

   ALA4781385

   ---

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: 398.51

Molecular Weight (Monoisotopic): 398.1994

AlogP: 5.48

#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: 9.26

CX LogP: 4.87

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.64

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