US9173884, BC11-28-9

ID: ALA3971986

Cas Number: 477227-12-6

PubChem CID: 4181973

Max Phase: Preclinical

Molecular Formula: C25H19ClN4

Molecular Weight: 410.91

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H19ClN4/c1-17-7-5-6-10-22(17)29-24-23-21(18-8-3-2-4-9-18)15-30(25(23)28-16-27-24)20-13-11-19(26)12-14-20/h2-16H,1H3,(H,27,28,29)

Standard InChI Key:  RSXVVJAUAPZTFT-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

PDE11A Tchem Phosphodiesterase 11A (449 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: 410.91Molecular Weight (Monoisotopic): 410.1298AlogP: 6.79#Rotatable Bonds: 4
Polar Surface Area: 42.74Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.67CX LogP: 7.20CX LogD: 7.20
Aromatic Rings: 5Heavy Atoms: 30QED Weighted: 0.35Np Likeness Score: -1.50

References

1.  (2015)  Inhibitors of phosphodiesterase 11 (PDE11), 

Source

Source(1):