3-((1H-indol-2-yl)methyl)-6-methyl-1H-indole

ID: ALA4435394

Chembl Id: CHEMBL4435394

PubChem CID: 118886861

Max Phase: Preclinical

Molecular Formula: C18H16N2

Molecular Weight: 260.34

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(Cc3cc4ccccc4[nH]3)c[nH]c2c1

Standard InChI:  InChI=1S/C18H16N2/c1-12-6-7-16-14(11-19-18(16)8-12)10-15-9-13-4-2-3-5-17(13)20-15/h2-9,11,19-20H,10H2,1H3

Standard InChI Key:  FJXXGXJCSCYUNU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4435394

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Associated Targets(Human)

PCSK9 Tclin Subtilisin/kexin type 9 (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 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: 260.34Molecular Weight (Monoisotopic): 260.1313AlogP: 4.55#Rotatable Bonds: 2
Polar Surface Area: 31.58Molecular Species: NEUTRALHBA: HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.54CX LogD: 4.54
Aromatic Rings: 4Heavy Atoms: 20QED Weighted: 0.53Np Likeness Score: -0.55

References

1. Winston-McPherson GN, Xie H, Yang K, Li X, Shu D, Tang W..  (2019)  Discovery of 2,3'-diindolylmethanes as a novel class of PCSK9 modulators.,  29  (16): [PMID:31227343] [10.1016/j.bmcl.2019.06.014]

Source