ID: ALA5272529

Max Phase: Preclinical

Molecular Formula: C36H50Br2N2O4

Molecular Weight: 572.79

Representations

Canonical SMILES:  Br.Br.CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1O)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C36H48N2O4.2BrH/c1-3-17-37(29-11-13-31-25(21-29)7-5-9-33(31)39)19-15-27-23-36(42)28(24-35(27)41)16-20-38(18-4-2)30-12-14-32-26(22-30)8-6-10-34(32)40;;/h5-10,23-24,29-30,39-42H,3-4,11-22H2,1-2H3;2*1H/t29-,30-;;/m0../s1

Standard InChI Key:  JHMPBPUPTSSMTN-ARDORAJISA-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: 572.79

Molecular Weight (Monoisotopic): 572.3614

AlogP: 6.13

#Rotatable Bonds: 12

Polar Surface Area: 87.40

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.22

CX Basic pKa: 11.07

CX LogP: 6.48

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: 0.04

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