1-(3-(5-Benzhydryl-1H-tetrazol-1-yl)propyl)-4-(2,6-dimethylphenyl)piperazine

ID: ALA4559266

PubChem CID: 155558122

Max Phase: Preclinical

Molecular Formula: C29H34N6

Molecular Weight: 466.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H34N6/c1-23-11-9-12-24(2)28(23)34-21-19-33(20-22-34)17-10-18-35-29(30-31-32-35)27(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-9,11-16,27H,10,17-22H2,1-2H3

Standard InChI Key:  BSDVYWZICLTEPH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   27.8535   -4.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5340   -4.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3022   -3.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4749   -3.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2017   -4.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3111   -4.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9396   -3.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8300   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1041   -5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5325   -5.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5059   -6.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2076   -7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9345   -6.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9555   -5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2531   -5.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4045   -5.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6790   -5.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6550   -6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3625   -7.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0851   -6.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7167   -4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3452   -3.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1188   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7459   -3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6015   -2.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8241   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1912   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2293   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0059   -2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6361   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4909   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7099   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0830   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1506   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3062   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 25 28  1  0
 29 34  1  0
 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559266

   ---

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: 466.63

Molecular Weight (Monoisotopic): 466.2845

AlogP: 4.68

#Rotatable Bonds: 8

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.92

CX LogP: 5.83

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.48

References

1. Paudel S, Acharya S, Yoon G, Kim KM, Cheon SH..  (2016)  Exploration of substituted arylpiperazine-tetrazoles as promising dual norepinephrine and dopamine reuptake inhibitors.,  24  (21): [PMID:27647372] [10.1016/j.bmc.2016.09.005]

Source

Source(1):

• Scientific Literature