[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenyl-methanol

ID: ALA5094485

PubChem CID: 163739907

Max Phase: Preclinical

Molecular Formula: C23H22N2O3

Molecular Weight: 374.44

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  OC(c1ccccc1)c1cc2c(cn1)CN(Cc1ccc3c(c1)OCCO3)C2

Standard InChI:  InChI=1S/C23H22N2O3/c26-23(17-4-2-1-3-5-17)20-11-18-14-25(15-19(18)12-24-20)13-16-6-7-21-22(10-16)28-9-8-27-21/h1-7,10-12,23,26H,8-9,13-15H2

Standard InChI Key:  LGWCRINZAKHQKI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5094485

    ---

Associated Targets(Human)

USP9X Tbio Probable ubiquitin carboxyl-terminal hydrolase FAF-X (500 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: 374.44Molecular Weight (Monoisotopic): 374.1630AlogP: 3.45#Rotatable Bonds: 4
Polar Surface Area: 54.82Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.05CX Basic pKa: 5.48CX LogP: 2.94CX LogD: 2.93
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.76Np Likeness Score: -0.59

References

1.  (2020)  Inhibiting ubiquitin specific peptidase 9x, 

Source