1-({4-[1-[1-Butyl-1H-1,2,3-triazole-4-yl)methoxy]-3-methoxyphenyl}methyl)-4-(2-methoxyphenyl)piperazine1-(4-((1-butyl-1H-1,2,3-triazol-4-yl)methoxy)-3-methoxybenzyl)-4-(2-methoxyphenyl)piperazine

ID: ALA1803030

PubChem CID: 53363109

Max Phase: Preclinical

Molecular Formula: C26H35N5O3

Molecular Weight: 465.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1

Standard InChI:  InChI=1S/C26H35N5O3/c1-4-5-12-31-19-22(27-28-31)20-34-25-11-10-21(17-26(25)33-3)18-29-13-15-30(16-14-29)23-8-6-7-9-24(23)32-2/h6-11,17,19H,4-5,12-16,18,20H2,1-3H3

Standard InChI Key:  DXCOQJVYSXJFAX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1803030

   1-[[4-[(1-Butyltriazol-4-yl)methoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

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: 465.60

Molecular Weight (Monoisotopic): 465.2740

AlogP: 4.00

#Rotatable Bonds: 11

Polar Surface Area: 64.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.05

CX LogP: 4.36

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.64

References

1. Kühhorn J, Hübner H, Gmeiner P..  (2011)  Bivalent dopamine D2 receptor ligands: synthesis and binding properties.,  54  (13): [PMID:21599022] [10.1021/jm2004859]

Source

Source(1):

• Scientific Literature