(E)-4-(5-((2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)pent-1-en-1-yl)-2-methoxyphenol

ID: ALA4456350

Chembl Id: CHEMBL4456350

PubChem CID: 118453652

Max Phase: Preclinical

Molecular Formula: C22H31N3O2S

Molecular Weight: 401.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCC/C=C/c1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1

Standard InChI:  InChI=1S/C22H31N3O2S/c1-3-12-25(17-9-10-18-21(15-17)28-22(23)24-18)13-6-4-5-7-16-8-11-19(26)20(14-16)27-2/h5,7-8,11,14,17,26H,3-4,6,9-10,12-13,15H2,1-2H3,(H2,23,24)/b7-5+

Standard InChI Key:  DCTJWNXQZKKVMP-FNORWQNLSA-N

Alternative Forms

1. Parent:

   

   ALA4456350

   4-[(E)-5-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]pent-1-enyl]-2-methoxyphenol

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: 401.58

Molecular Weight (Monoisotopic): 401.2137

AlogP: 4.50

#Rotatable Bonds: 9

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: 9.92

CX Basic pKa: 10.75

CX LogP: 3.79

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.30

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