2-(4-(4-(5-Benzhydryl-1H-tetrazol-1-yl)butyl)piperazin-1-yl)pyrimidine

ID: ALA4554733

PubChem CID: 155556044

Max Phase: Preclinical

Molecular Formula: C26H30N8

Molecular Weight: 454.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1

Standard InChI:  InChI=1S/C26H30N8/c1-3-10-22(11-4-1)24(23-12-5-2-6-13-23)25-29-30-31-34(25)17-8-7-16-32-18-20-33(21-19-32)26-27-14-9-15-28-26/h1-6,9-15,24H,7-8,16-21H2

Standard InChI Key:  UZMFETDRCQYXIG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554733

   ---

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: 454.58

Molecular Weight (Monoisotopic): 454.2593

AlogP: 3.25

#Rotatable Bonds: 9

Polar Surface Area: 75.86

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: 4.08

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.74

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