US8912224, 97

ID: ALA3662051

PubChem CID: 91755091

Max Phase: Preclinical

Molecular Formula: C29H31N3O5S

Molecular Weight: 533.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1CCNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(OC(C)C)c2)O3)s1

Standard InChI:  InChI=1S/C29H31N3O5S/c1-17(2)34-22-7-5-6-20(14-22)25-10-8-21-15-23(9-11-26(21)36-25)35-29-31-16-27(38-29)28(33)30-13-12-24-18(3)32-37-19(24)4/h5-7,9,11,14-17,25H,8,10,12-13H2,1-4H3,(H,30,33)

Standard InChI Key:  ZMWZBAQGNZESBN-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

SLC8A1 Tchem Sodium/calcium exchanger 1 (416 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: 533.65Molecular Weight (Monoisotopic): 533.1984AlogP: 6.37#Rotatable Bonds: 9
Polar Surface Area: 95.71Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.36CX Basic pKa: 1.59CX LogP: 5.46CX LogD: 5.46
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.27Np Likeness Score: -1.06

References

1.  (2014)  Substituted 2-(chroman-6-yloxy)-thiazoles and their use as pharmaceuticals, 

Source

Source(1):