1-[(4-{3-[1-(2-Ethoxyethyl)-1H-1,2,3-triazole-4-yl]propoxy}-3-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine

ID: ALA1803052

PubChem CID: 53363200

Max Phase: Preclinical

Molecular Formula: C28H39N5O4

Molecular Weight: 509.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1

Standard InChI:  InChI=1S/C28H39N5O4/c1-4-36-19-17-33-22-24(29-30-33)8-7-18-37-27-12-11-23(20-28(27)35-3)21-31-13-15-32(16-14-31)25-9-5-6-10-26(25)34-2/h5-6,9-12,20,22H,4,7-8,13-19,21H2,1-3H3

Standard InChI Key:  WFNJZMXOSUJROE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1803052

   1-[[4-[3-[1-(2-Ethoxyethyl)triazol-4-yl]propoxy]-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: 509.65

Molecular Weight (Monoisotopic): 509.3002

AlogP: 3.67

#Rotatable Bonds: 14

Polar Surface Area: 74.11

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 3.87

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.58

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