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

ID: ALA4573578

Chembl Id: CHEMBL4573578

PubChem CID: 155563589

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)[C@H]1CCc2nc(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+/t17-/m0/s1

Standard InChI Key:  DCTJWNXQZKKVMP-UABRLCRWSA-N

Alternative Forms

  1. Parent:

    ALA4573578

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Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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
PC-12 (7051 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