1,2-bis(2-(4-(3-(2-methoxy-4-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)phenoxy)propyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethane

ID: ALA1803028

PubChem CID: 53364226

Max Phase: Preclinical

Molecular Formula: C54H72N10O8

Molecular Weight: 989.23

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1

Standard InChI: InChI=1S/C54H72N10O8/c1-65-49-15-7-5-13-47(49)61-25-21-59(22-26-61)39-43-17-19-51(53(37-43)67-3)71-31-9-11-45-41-63(57-55-45)29-33-69-35-36-70-34-30-64-42-46(56-58-64)12-10-32-72-52-20-18-44(38-54(52)68-4)40-60-23-27-62(28-24-60)48-14-6-8-16-50(48)66-2/h5-8,13-20,37-38,41-42H,9-12,21-36,39-40H2,1-4H3

Standard InChI Key: ZUGNJYHFOIGGOO-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 72 79  0  0  0  0  0  0  0  0999 V2000
   14.0350  -12.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344  -12.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0071  -13.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -13.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7833  -12.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2127  -12.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4046  -14.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2294  -14.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7520  -14.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526  -14.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7275  -15.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023  -15.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9309  -14.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763  -16.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8751  -17.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973  -17.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0961  -17.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700  -18.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8410  -18.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4459  -17.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9210  -17.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3467  -17.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0679  -19.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6410  -19.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161  -19.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3892  -20.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5643  -20.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930  -19.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033  -20.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865  -20.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658  -21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435  -16.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447  -17.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304  -17.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145  -17.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172  -16.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320  -15.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305  -18.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451  -18.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993  -17.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030  -18.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920  -18.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757  -18.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750  -17.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906  -17.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621  -18.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639  -19.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792  -20.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813  -20.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672  -21.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494  -20.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508  -20.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968  -21.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103  -20.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678  -22.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537  -22.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611  -22.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752  -22.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900  -22.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405  -22.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931  -21.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812  -21.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741  -21.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135  -21.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485  -22.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689  -22.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543  -22.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747  -22.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602  -21.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806  -21.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661  -20.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 18 22  1  0
  5  6  2  0
 22 23  1  0
  6  1  1  0
 19 24  1  0
  1  2  2  0
 24 25  1  0
  9 14  1  0
 25 26  1  0
 10 11  1  0
 26 27  1  0
 11 12  1  0
 27 28  1  0
 28 29  1  0
 12 13  1  0
 13 14  1  0
  3  7  1  0
 12 15  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 35 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  1  0
 41 46  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 50 54  1  0
 54 55  1  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 60  1  0
 62 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 33 34  2  0
 70 71  1  0
 17 18  1  0
 71 72  1  0
 72 31  1  0
M  END

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

Discover Target: DRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 989.23	Molecular Weight (Monoisotopic): 988.5535	AlogP: 6.31	#Rotatable Bonds: 29
Polar Surface Area: 148.22	Molecular Species: NEUTRAL	HBA: 18	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 7.36	CX LogP: 6.85	CX LogD: 6.53
Aromatic Rings: 6	Heavy Atoms: 72	QED Weighted: 0.05	Np Likeness Score: -0.80

1,2-bis(2-(4-(3-(2-methoxy-4-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)phenoxy)propyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethane

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source