ID: ALA5282690

Max Phase: Preclinical

Molecular Formula: C36H48N2O2

Molecular Weight: 540.79

Representations

Canonical SMILES:  CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C36H48N2O2/c1-3-21-37(31-15-17-33-29(25-31)7-5-9-35(33)39)23-19-27-11-13-28(14-12-27)20-24-38(22-4-2)32-16-18-34-30(26-32)8-6-10-36(34)40/h5-14,31-32,39-40H,3-4,15-26H2,1-2H3/t31-,32-/m0/s1

Standard InChI Key:  FEACLLHVUMUKOS-ACHIHNKUSA-N

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

Properties

Molecular Weight: 540.79

Molecular Weight (Monoisotopic): 540.3716

AlogP: 6.72

#Rotatable Bonds: 12

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: 9.74

CX Basic pKa: 11.35

CX LogP: 6.87

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -0.14

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