4-(6-((2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)hexyl)-2-methoxyphenol

ID: ALA4535160

Chembl Id: CHEMBL4535160

PubChem CID: 155547737

Max Phase: Preclinical

Molecular Formula: C23H35N3O2S

Molecular Weight: 417.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C23H35N3O2S/c1-3-13-26(18-10-11-19-22(16-18)29-23(24)25-19)14-7-5-4-6-8-17-9-12-20(27)21(15-17)28-2/h9,12,15,18,27H,3-8,10-11,13-14,16H2,1-2H3,(H2,24,25)

Standard InChI Key:  SDBZJKFRYKEEMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4535160

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 417.62

Molecular Weight (Monoisotopic): 417.2450

AlogP: 4.81

#Rotatable Bonds: 11

Polar Surface Area: 71.61

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 10.78

CX LogP: 4.63

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.57

References

1. Luo D, Sharma H, Yedlapudi D, Antonio T, Reith MEA, Dutta AK..  (2016)  Novel multifunctional dopamine D₂/D₃ receptors agonists with potential neuroprotection and anti-alpha synuclein protein aggregation properties.,  24  (21): [PMID:27591013] [10.1016/j.bmc.2016.08.021]

Source

Source(1):

• Scientific Literature