NA

ID: ALA4859637

PubChem CID: 156623743

Max Phase: Preclinical

Molecular Formula: C28H39N7O4SSi

Molecular Weight: 597.82

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC[Si](C)(C)C)n4)nc3N1C2

Standard InChI:  InChI=1S/C28H39N7O4SSi/c1-28(2)18-20-8-7-14-29-22-9-6-10-25(30-22)40(37,38)33-27(36)21-11-12-23(31-26(21)34(28)19-20)35-15-13-24(32-35)39-16-17-41(3,4)5/h6,9-13,15,20H,7-8,14,16-19H2,1-5H3,(H,29,30)(H,33,36)/t20-/m0/s1

Standard InChI Key:  MXJUTCHAJZVNCX-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4859637

    ---

Associated Targets(Human)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 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: 597.82Molecular Weight (Monoisotopic): 597.2554AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Sabnis RW..  (2021)  Novel CFTR Modulators for Treating Cystic Fibrosis.,  12  (6.0): [PMID:34141077] [10.1021/acsmedchemlett.1c00260]

Source