{3-[4-(2-Phenyl-thiazol-4-yl)-phenoxy]-propyl}-dipropyl-amine hydrochloride hydrate

ID: ALA1202668

PubChem CID: 49860347

Max Phase: Preclinical

Molecular Formula: C24H33ClN2O2S

Molecular Weight: 394.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCN(CCC)CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl.O

Standard InChI:  InChI=1S/C24H30N2OS.ClH.H2O/c1-3-15-26(16-4-2)17-8-18-27-22-13-11-20(12-14-22)23-19-28-24(25-23)21-9-6-5-7-10-21;;/h5-7,9-14,19H,3-4,8,15-18H2,1-2H3;1H;1H2

Standard InChI Key:  JAHVEKRRSXCYLZ-UHFFFAOYSA-N

Molfile:  

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    6.4838   -9.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -5.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2067    3.2905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3937    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -3.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

ATP4A Tclin Potassium-transporting ATPase (493 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATP12A Tchem Potassium-transporting ATPase alpha chain 2 (83 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 394.58Molecular Weight (Monoisotopic): 394.2079AlogP: 6.37#Rotatable Bonds: 11
Polar Surface Area: 25.36Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.31CX LogP: 6.37CX LogD: 3.56
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.35Np Likeness Score: -1.55

References

1. Sanfilippo PJ, Urbanski M, Press JB, Hajos ZG, Shriver DA, Scott CK..  (1988)  Synthesis of (aryloxy)alkylamines. 1. Novel antisecretory agents with H+K+-ATPase inhibitory activity.,  31  (9): [PMID:2842503] [10.1021/jm00117a018]

Source