4-(3-((2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)propyl)benzene-1,2-diol

ID: ALA4535068

Chembl Id: CHEMBL4535068

PubChem CID: 155547944

Max Phase: Preclinical

Molecular Formula: C19H27N3O2S

Molecular Weight: 361.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCCc1ccc(O)c(O)c1)C1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C19H27N3O2S/c1-2-9-22(10-3-4-13-5-8-16(23)17(24)11-13)14-6-7-15-18(12-14)25-19(20)21-15/h5,8,11,14,23-24H,2-4,6-7,9-10,12H2,1H3,(H2,20,21)

Standard InChI Key:  YBQDTFTUENERQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4535068

   ---

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: 361.51

Molecular Weight (Monoisotopic): 361.1824

AlogP: 3.34

#Rotatable Bonds: 7

Polar Surface Area: 82.61

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 10.72

CX LogP: 2.83

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.73

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