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

ID: ALA4749956

PubChem CID: 162650885

Max Phase: Preclinical

Molecular Formula: C28H28N2O3

Molecular Weight: 440.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2C=Cc2ccccc21

Standard InChI:  InChI=1S/C28H28N2O3/c31-28(24-12-14-25(15-13-24)33-19-5-16-29-17-20-32-21-18-29)30-26-8-3-1-6-22(26)10-11-23-7-2-4-9-27(23)30/h1-4,6-15H,5,16-21H2

Standard InChI Key:  QVICFZBPVOIFKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.5564  -22.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8255  -22.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5454  -18.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1127  -19.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9246  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4749956

   ---

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: 440.54

Molecular Weight (Monoisotopic): 440.2100

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.00

CX LogP: 4.66

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.93

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