ID: ALA5265882

Max Phase: Preclinical

Molecular Formula: C34H48N4O4

Molecular Weight: 576.78

Representations

Canonical SMILES:  CCCN(CC(=O)N1CCN(C(=O)CN(CCC)[C@H]2CCc3c(O)cccc3C2)CC1)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C34H48N4O4/c1-3-15-37(27-11-13-29-25(21-27)7-5-9-31(29)39)23-33(41)35-17-19-36(20-18-35)34(42)24-38(16-4-2)28-12-14-30-26(22-28)8-6-10-32(30)40/h5-10,27-28,39-40H,3-4,11-24H2,1-2H3/t27-,28-/m0/s1

Standard InChI Key:  RGLXDTLNUQEAOC-NSOVKSMOSA-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: 576.78

Molecular Weight (Monoisotopic): 576.3676

AlogP: 3.61

#Rotatable Bonds: 10

Polar Surface Area: 87.56

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 8.86

CX LogP: 4.22

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.45

Np Likeness Score: -0.45

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