1-(4-(5-Benzhydryl-1H-tetrazol-1-yl)butyl)-4-(2-chlorophenyl)piperazine

ID: ALA4557158

PubChem CID: 155554780

Max Phase: Preclinical

Molecular Formula: C28H31ClN6

Molecular Weight: 487.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc(N2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C28H31ClN6/c29-25-13-15-26(16-14-25)34-21-19-33(20-22-34)17-7-8-18-35-28(30-31-32-35)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27H,7-8,17-22H2

Standard InChI Key:  UGUFCTWMFSPKFF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.2447   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -1.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -1.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -2.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -3.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -3.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -4.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216   -1.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902   -2.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639   -3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474   -3.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3587   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238   -2.9193    0.0000 Cl  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
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 26 29  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557158

   ---

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: 487.05

Molecular Weight (Monoisotopic): 486.2299

AlogP: 5.11

#Rotatable Bonds: 9

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.14

CX LogP: 5.93

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.70

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