N-((3-(3-carbamothioylphenyl)-1-(1-(propylsulfonyl)piperidin-4-yl)-1H-indol-6-yl)methyl)-2-(1-propyl-1H-imidazol-5-yl)acetamide

ID: ALA4546211

PubChem CID: 132137186

Max Phase: Preclinical

Molecular Formula: C32H40N6O3S2

Molecular Weight: 620.85

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCn1cncc1CC(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)CCC)CC3)c2c1

Standard InChI:  InChI=1S/C32H40N6O3S2/c1-3-12-36-22-34-20-27(36)18-31(39)35-19-23-8-9-28-29(24-6-5-7-25(17-24)32(33)42)21-38(30(28)16-23)26-10-13-37(14-11-26)43(40,41)15-4-2/h5-9,16-17,20-22,26H,3-4,10-15,18-19H2,1-2H3,(H2,33,42)(H,35,39)

Standard InChI Key:  CFKFJPNGFLYJPV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4546211

    ---

Associated Targets(Human)

ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 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

Biocomponents

Calculated Properties

Molecular Weight: 620.85Molecular Weight (Monoisotopic): 620.2603AlogP: 4.78#Rotatable Bonds: 12
Polar Surface Area: 115.25Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.69CX Basic pKa: 6.25CX LogP: 3.15CX LogD: 3.13
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.22Np Likeness Score: -1.42

References

1.  (2017)  Ash1l inhibitors and methods of treatment therewith, 

Source