1,3-Bis(4-(pyridin-2-yl)piperazin-1-yl)propane

ID: ALA4059948

Chembl Id: CHEMBL4059948

PubChem CID: 137635389

Max Phase: Preclinical

Molecular Formula: C21H30N6

Molecular Weight: 366.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCN(CCCN3CCN(c4ccccn4)CC3)CC2)nc1

Standard InChI:  InChI=1S/C21H30N6/c1-3-8-22-20(6-1)26-16-12-24(13-17-26)10-5-11-25-14-18-27(19-15-25)21-7-2-4-9-23-21/h1-4,6-9H,5,10-19H2

Standard InChI Key:  RMDLUAQAQGBIOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4059948

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.51

Molecular Weight (Monoisotopic): 366.2532

AlogP: 1.81

#Rotatable Bonds: 6

Polar Surface Area: 38.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.12

CX LogP: 2.50

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.33

References

1. Gupta S, Pandey D, Mandalapu D, Sharma V, Shukla M, Singh S, Singh N, Yadav SK, Tanpula DK, Singh S, Maikhuri JP, Shukla S, Lal J, Siddiqi MI, Gupta G, Sharma VL..  (2017)  Novel aryl piperazines for alleviation of 'andropause' associated prostatic disorders and depression.,  132  [PMID:28363155] [10.1016/j.ejmech.2017.03.036]

Source

Source(1):

• Scientific Literature