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

ID: ALA4442437

Chembl Id: CHEMBL4442437

PubChem CID: 118453650

Max Phase: Preclinical

Molecular Formula: C22H31N3O2S

Molecular Weight: 401.58

Molecule Type: Unknown

Associated Items:

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-ALCCZGGFSA-N

Associated Targets(non-human)

Drd2 Dopamine D2 receptor (7893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd3 Dopamine D3 receptor (1050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 401.58Molecular Weight (Monoisotopic): 401.2137AlogP: 4.50#Rotatable Bonds: 9
Polar Surface Area: 71.61Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.92CX Basic pKa: 10.75CX LogP: 3.79CX LogD: 1.74
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.61Np 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