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

ID: ALA4457171

Chembl Id: CHEMBL4457171

PubChem CID: 155525527

Max Phase: Preclinical

Molecular Formula: C21H31N3O2S

Molecular Weight: 389.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCCCCc1ccc(O)c(O)c1)[C@H]1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C21H31N3O2S/c1-2-11-24(16-8-9-17-20(14-16)27-21(22)23-17)12-5-3-4-6-15-7-10-18(25)19(26)13-15/h7,10,13,16,25-26H,2-6,8-9,11-12,14H2,1H3,(H2,22,23)/t16-/m0/s1

Standard InChI Key:  CVHFBMSYCSPBIQ-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4457171

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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: 389.57

Molecular Weight (Monoisotopic): 389.2137

AlogP: 4.12

#Rotatable Bonds: 9

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: 9.48

CX Basic pKa: 10.64

CX LogP: 3.75

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.56

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