ID: ALA5274131

Max Phase: Preclinical

Molecular Formula: C34H52N4O2

Molecular Weight: 548.82

Representations

Canonical SMILES:  CCCN(CCN1CCN(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)CC1)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C34H52N4O2/c1-3-15-37(29-11-13-31-27(25-29)7-5-9-33(31)39)23-21-35-17-19-36(20-18-35)22-24-38(16-4-2)30-12-14-32-28(26-30)8-6-10-34(32)40/h5-10,29-30,39-40H,3-4,11-26H2,1-2H3/t29-,30-/m0/s1

Standard InChI Key:  LRRBYETUNOFXFL-KYJUHHDHSA-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: 548.82

Molecular Weight (Monoisotopic): 548.4090

AlogP: 4.55

#Rotatable Bonds: 12

Polar Surface Area: 53.42

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.79

CX Basic pKa: 10.28

CX LogP: 5.61

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -0.38

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