(S)-6-((4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)-phenethyl)propyl)amino)-5,6,7,8-tetra-hydronaphthalen-1-ol

ID: ALA5267221

Chembl Id: CHEMBL5267221

Max Phase: Preclinical

Molecular Formula: C33H46N4OS

Molecular Weight: 546.83

Names and Identifiers

Canonical SMILES:  CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C33H46N4OS/c1-3-18-36(27-12-14-29-26(22-27)6-5-7-31(29)38)20-16-24-8-10-25(11-9-24)17-21-37(19-4-2)28-13-15-30-32(23-28)39-33(34)35-30/h5-11,27-28,38H,3-4,12-23H2,1-2H3,(H2,34,35)/t27-,28-/m0/s1

Standard InChI Key:  SGWUMXOWOUGLMJ-NSOVKSMOSA-N

Alternative Forms

1. Parent:

   

   ALA5267221

   ---

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

Calculated Properties

Molecular Weight: 546.83

Molecular Weight (Monoisotopic): 546.3392

AlogP: 6.05

#Rotatable Bonds: 12

Polar Surface Area: 65.62

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.94

CX Basic pKa: 11.19

CX LogP: 6.45

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.54

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