ID: ALA5266134

Max Phase: Preclinical

Molecular Formula: C30H44N6O2S2

Molecular Weight: 584.86

Representations

Canonical SMILES:  CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1O)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C30H44N6O2S2/c1-3-11-35(21-5-7-23-27(17-21)39-29(31)33-23)13-9-19-15-26(38)20(16-25(19)37)10-14-36(12-4-2)22-6-8-24-28(18-22)40-30(32)34-24/h15-16,21-22,37-38H,3-14,17-18H2,1-2H3,(H2,31,33)(H2,32,34)/t21-,22-/m0/s1

Standard InChI Key:  WLQPRUMGPAOCRW-VXKWHMMOSA-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: 584.86

Molecular Weight (Monoisotopic): 584.2967

AlogP: 4.80

#Rotatable Bonds: 12

Polar Surface Area: 124.76

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.33

CX Basic pKa: 10.66

CX LogP: 4.63

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.43

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