(R)-6-((4-(2-(((S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)phenethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

ID: ALA5283620

Chembl Id: CHEMBL5283620

Max Phase: Preclinical

Molecular Formula: C36H48N2O3

Molecular Weight: 556.79

Names and Identifiers

Canonical SMILES:  CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@@H]1CCc2cc(O)c(O)cc2C1

Standard InChI:  InChI=1S/C36H48N2O3/c1-3-18-37(31-13-12-28-24-35(40)36(41)25-30(28)23-31)20-16-26-8-10-27(11-9-26)17-21-38(19-4-2)32-14-15-33-29(22-32)6-5-7-34(33)39/h5-11,24-25,31-32,39-41H,3-4,12-23H2,1-2H3/t31-,32+/m1/s1

Standard InChI Key:  FWACCHRUKMDWQL-ZWXJPIIXSA-N

Alternative Forms

1. Parent:

   

   ALA5283620

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 556.79

Molecular Weight (Monoisotopic): 556.3665

AlogP: 6.43

#Rotatable Bonds: 12

Polar Surface Area: 67.17

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.08

CX Basic pKa: 10.74

CX LogP: 6.34

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 0.00

References

1. Dinda B, Das B, Biswas S, Sharma H, Armstrong C, Yedlapudi D, Antonio T, Reith M, Dutta AK..  (2023)  Bivalent dopamine agonists with co-operative binding and functional activities at dopamine D2 receptors, modulate aggregation and toxicity of alpha synuclein protein.,  78  [PMID:36571976] [10.1016/j.bmc.2022.117131]

Source

Source(1):

• Scientific Literature