1-({4-[4-(1-Butyl-1H-1,2,3-triazole-4-yl)butoxy]-3-methoxyphenyl}-4-(2-methoxyphenyl)piperazine

ID: ALA1803050

PubChem CID: 53363110

Max Phase: Preclinical

Molecular Formula: C29H41N5O3

Molecular Weight: 507.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1

Standard InChI:  InChI=1S/C29H41N5O3/c1-4-5-15-34-23-25(30-31-34)10-8-9-20-37-28-14-13-24(21-29(28)36-3)22-32-16-18-33(19-17-32)26-11-6-7-12-27(26)35-2/h6-7,11-14,21,23H,4-5,8-10,15-20,22H2,1-3H3

Standard InChI Key:  SVCSCOQWJKNMQT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1803050

   1-[[4-[4-(1-Butyltriazol-4-yl)butoxy]-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: 507.68

Molecular Weight (Monoisotopic): 507.3209

AlogP: 4.82

#Rotatable Bonds: 14

Polar Surface Area: 64.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 5.33

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.43

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