(-)-(2S)-1,2-Dibenzyl-4-(4-phenylbutyl)-1,4-diazepane

ID: ALA4094187

PubChem CID: 137652585

Max Phase: Preclinical

Molecular Formula: C29H36N2

Molecular Weight: 412.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C29H36N2/c1-4-13-26(14-5-1)15-10-11-20-30-21-12-22-31(24-28-18-8-3-9-19-28)29(25-30)23-27-16-6-2-7-17-27/h1-9,13-14,16-19,29H,10-12,15,20-25H2/t29-/m0/s1

Standard InChI Key:  VESNCIYOISMLBP-LJAQVGFWSA-N

Molfile:  

     RDKit          2D

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   36.4494   -9.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2078   -9.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8505   -9.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2478   -9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1324   -8.4262    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:

   

   ALA4094187

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.62

Molecular Weight (Monoisotopic): 412.2878

AlogP: 5.83

#Rotatable Bonds: 9

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.94

CX LogP: 6.80

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.69

References

1. Fanter L, Müller C, Schepmann D, Bracher F, Wünsch B..  (2017)  Chiral-pool synthesis of 1,2,4-trisubstituted 1,4-diazepanes as novel σ1 receptor ligands.,  25  (17): [PMID:28764962] [10.1016/j.bmc.2017.07.027]

Source

Source(1):

• Scientific Literature