(S)-6-((10-(((R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)decyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol

ID: ALA5276671

Chembl Id: CHEMBL5276671

Max Phase: Preclinical

Molecular Formula: C36H56N2O2

Molecular Weight: 548.86

Names and Identifiers

Canonical SMILES:  CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C36H56N2O2/c1-3-23-37(31-19-21-33-29(27-31)15-13-17-35(33)39)25-11-9-7-5-6-8-10-12-26-38(24-4-2)32-20-22-34-30(28-32)16-14-18-36(34)40/h13-18,31-32,39-40H,3-12,19-28H2,1-2H3/t31-,32+

Standard InChI Key:  SQYZBSPQNGOKJY-MEKGRNQZSA-N

Alternative Forms

1. Parent:

   

   ALA5276671

   ---

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: 548.86

Molecular Weight (Monoisotopic): 548.4342

AlogP: 8.06

#Rotatable Bonds: 17

Polar Surface Area: 46.94

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.73

CX Basic pKa: 11.34

CX LogP: 7.90

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.11

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