Dibutyl-{3-[4-(2-p-tolyl-thiazol-4-yl)-phenoxy]-propyl}-amine hydrochloride

ID: ALA1202641

PubChem CID: 49860327

Max Phase: Preclinical

Molecular Formula: C27H37ClN2OS

Molecular Weight: 436.67

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)CCCOc1ccc(-c2csc(-c3ccc(C)cc3)n2)cc1.Cl

Standard InChI:  InChI=1S/C27H36N2OS.ClH/c1-4-6-17-29(18-7-5-2)19-8-20-30-25-15-13-23(14-16-25)26-21-31-27(28-26)24-11-9-22(3)10-12-24;/h9-16,21H,4-8,17-20H2,1-3H3;1H

Standard InChI Key:  AQAGVEYHLQHUET-UHFFFAOYSA-N

Molfile:  

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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: 436.67Molecular Weight (Monoisotopic): 436.2548AlogP: 7.46#Rotatable Bonds: 13
Polar Surface Area: 25.36Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.35CX LogP: 7.77CX LogD: 4.93
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.26Np Likeness Score: -1.38

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