(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)methanone

ID: ALA4741821

PubChem CID: 162645482

Max Phase: Preclinical

Molecular Formula: C28H30N2O2

Molecular Weight: 426.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C28H30N2O2/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/h1-4,8-11,14-17H,5-7,12-13,18-21H2

Standard InChI Key:  XYMFBHODYQGKBI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.1631  -10.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285  -11.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427  -10.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555  -10.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1348  -11.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741821

   ---

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: 426.56

Molecular Weight (Monoisotopic): 426.2307

AlogP: 5.63

#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: 5.48

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.95

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