2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-(pyrimidin-5-yl)-1,4-diazepan-1-yl)imidazo[1,2-a]pyridine

ID: ALA4514060

PubChem CID: 135335002

Max Phase: Preclinical

Molecular Formula: C24H25ClN6O2

Molecular Weight: 464.96

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCCN(c5cncnc5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C24H25ClN6O2/c1-32-22-12-23(33-2)20(25)11-19(22)21-15-31-7-4-17(10-24(31)28-21)29-5-3-6-30(9-8-29)18-13-26-16-27-14-18/h4,7,10-16H,3,5-6,8-9H2,1-2H3

Standard InChI Key:  QWVDYHGKYMOQDW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4514060

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 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: 464.96Molecular Weight (Monoisotopic): 464.1728AlogP: 4.18#Rotatable Bonds: 5
Polar Surface Area: 68.02Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.26CX LogP: 3.06CX LogD: 3.06
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.44Np Likeness Score: -1.33

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source