1-({3-Methoxy-4-[3-(1-{8-[4-(3-{2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)-1H-1,2,3-triazole-1-yl]octyl}-1H-1,2,3-triazole-4-yl)propoxy]phenyl}methyl)-4-methylpiperazine

ID: ALA1803054

PubChem CID: 53363201

Max Phase: Preclinical

Molecular Formula: C50H72N10O5

Molecular Weight: 893.19

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(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1

Standard InChI: InChI=1S/C50H72N10O5/c1-55-25-27-56(28-26-55)37-41-19-21-47(49(35-41)62-3)64-33-13-15-43-39-59(53-51-43)23-11-7-5-6-8-12-24-60-40-44(52-54-60)16-14-34-65-48-22-20-42(36-50(48)63-4)38-57-29-31-58(32-30-57)45-17-9-10-18-46(45)61-2/h9-10,17-22,35-36,39-40H,5-8,11-16,23-34,37-38H2,1-4H3

Standard InChI Key: CAQUTUYOOHXKBM-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 65 71  0  0  0  0  0  0  0  0999 V2000
    9.1815  -14.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852  -15.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742  -15.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579  -15.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728  -13.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443  -15.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461  -16.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613  -16.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7635  -17.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494  -18.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316  -17.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330  -16.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790  -18.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925  -17.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500  -18.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359  -19.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210  -18.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069  -19.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922  -18.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044  -18.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972  -17.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853  -18.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380  -19.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6033  -15.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6022  -16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8922  -16.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1760  -16.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1733  -15.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8905  -15.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8920  -17.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6018  -17.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4590  -16.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4632  -17.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7500  -17.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341  -17.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0347  -16.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7513  -16.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234  -17.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215  -18.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385  -19.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0363  -19.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261  -20.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117  -19.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104  -19.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529  -20.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4715  -19.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254  -21.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153  -21.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980  -21.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794  -21.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645  -21.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140  -21.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614  -20.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734  -20.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804  -20.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410  -20.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555  -20.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351  -20.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496  -19.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708  -19.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -19.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767  -19.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622  -18.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8965  -14.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
  1  6  1  0
 17 18  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8  9  2  0
 36 39  1  0
 18 19  1  0
 39 40  1  0
  2  3  1  0
 40 41  2  0
 19 20  1  0
 41 42  1  0
 20 21  1  0
 42 43  2  0
  9 10  1  0
 43 44  1  0
  3  4  1  0
 44 45  2  0
 45 40  1  0
 10 11  2  0
 42 46  1  0
  4  5  1  0
 46 47  1  0
 21 22  2  0
 43 48  1  0
 22 23  1  0
 48 49  1  0
 23 24  1  0
 49 50  1  0
 24 20  2  0
 50 51  1  0
 11 12  1  0
 51 52  1  0
 52 53  2  0
  5  6  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 52  1  0
 13  8  1  0
 54 57  1  0
 27 28  2  0
 57 58  1  0
  1  2  1  0
 58 59  1  0
 28 29  1  0
 59 60  1  0
 10 14  1  0
 60 61  1  0
 29 30  2  0
 61 62  1  0
 30 25  1  0
 62 63  1  0
  4  7  1  0
 63 64  1  0
 64 23  1  0
 27 31  1  0
  1 65  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: 893.19	Molecular Weight (Monoisotopic): 892.5687	AlogP: 7.03	#Rotatable Bonds: 27
Polar Surface Area: 120.53	Molecular Species: NEUTRAL	HBA: 15	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 7.79	CX LogP: 7.57	CX LogD: 6.88
Aromatic Rings: 5	Heavy Atoms: 65	QED Weighted: 0.05	Np Likeness Score: -0.87

1-({3-Methoxy-4-[3-(1-{8-[4-(3-{2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)-1H-1,2,3-triazole-1-yl]octyl}-1H-1,2,3-triazole-4-yl)propoxy]phenyl}methyl)-4-methylpiperazine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source