1-(3-(5-Benzhydryl-1H-tetrazol-1-yl)propyl)-4-(3-flurophenyl)piperazine

ID: ALA4558778

PubChem CID: 155557651

Max Phase: Preclinical

Molecular Formula: C27H29FN6

Molecular Weight: 456.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C27H29FN6/c28-24-13-7-14-25(21-24)33-19-17-32(18-20-33)15-8-16-34-27(29-30-31-34)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-7,9-14,21,26H,8,15-20H2

Standard InChI Key:  MRUQKJACXWGSTF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558778

   ---

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: 456.57

Molecular Weight (Monoisotopic): 456.2438

AlogP: 4.20

#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: 7.79

CX LogP: 4.95

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.87

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