5-chloro-2-(2-(4-(4-chlorophenyl)-1,4-diazepan-1-yl)ethyl)-1H-inden-1-one

ID: ALA4556093

PubChem CID: 155556668

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N2O

Molecular Weight: 401.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C(CCN2CCCN(c3ccc(Cl)cc3)CC2)=Cc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C22H22Cl2N2O/c23-18-2-5-20(6-3-18)26-10-1-9-25(12-13-26)11-8-16-14-17-15-19(24)4-7-21(17)22(16)27/h2-7,14-15H,1,8-13H2

Standard InChI Key:  ZPZUHCZXEFEFGB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.0421  -16.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4455  -15.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2590  -15.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3416  -17.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8659  -15.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1290  -17.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8057  -16.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5193  -17.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5193  -18.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2279  -18.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9390  -18.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9329  -17.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2196  -16.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2176  -16.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7980  -16.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767  -16.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4949  -16.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4820  -17.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7073  -17.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7166  -16.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134  -16.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3003  -16.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2950  -17.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9988  -17.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563  -15.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6531  -18.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5806  -17.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
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  8  9  2  0
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  1 14  1  0
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 19 18  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  2  0
 11 26  1  0
 23 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556093

   ---

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: 401.34

Molecular Weight (Monoisotopic): 400.1109

AlogP: 5.18

#Rotatable Bonds: 4

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.41

CX LogP: 5.04

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.77

References

1. Asong G, Zhu XY, Bricker B, Andey T, Amissah F, Lamango N, Ablordeppey SY..  (2019)  New analogs of SYA013 as sigma-2 ligands with anticancer activity.,  27  (12): [PMID:30987780] [10.1016/j.bmc.2019.04.012]

Source

Source(1):

• Scientific Literature