(S)-2-benzyl-5-((S)-benzyloxy(phenyl)methyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepine

ID: ALA4759075

PubChem CID: 162658838

Max Phase: Preclinical

Molecular Formula: C31H31NO

Molecular Weight: 433.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CO[C@H](c2ccccc2)[C@H]2CCN(Cc3ccccc3)Cc3ccccc32)cc1

Standard InChI:  InChI=1S/C31H31NO/c1-4-12-25(13-5-1)22-32-21-20-30(29-19-11-10-18-28(29)23-32)31(27-16-8-3-9-17-27)33-24-26-14-6-2-7-15-26/h1-19,30-31H,20-24H2/t30-,31+/m0/s1

Standard InChI Key:  BJFCASHCIKHCPX-IOWSJCHKSA-N

Molfile:  

 
     RDKit          2D

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   13.4607   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2027   -9.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4653  -10.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 34  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4759075

   ---

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: 433.60

Molecular Weight (Monoisotopic): 433.2406

AlogP: 7.13

#Rotatable Bonds: 7

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.94

CX LogP: 7.20

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.43

References

1. Ye N,Qin W,Tian S,Xu Q,Wold EA,Zhou J,Zhen XC.  (2020)  Small Molecules Selectively Targeting Sigma-1 Receptor for the Treatment of Neurological Diseases.,  63  (24.0): [PMID:33111525] [10.1021/acs.jmedchem.0c01192]

Source

Source(1):

• Scientific Literature