(2-Hydroxy-3,4,5-trimethoxyphenyl)(1-methyl-1H-indol-5-yl)methanone

ID: ALA3593872

Chembl Id: CHEMBL3593872

PubChem CID: 122182222

Max Phase: Preclinical

Molecular Formula: C19H19NO5

Molecular Weight: 341.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2ccc3c(ccn3C)c2)c(O)c(OC)c1OC

Standard InChI:  InChI=1S/C19H19NO5/c1-20-8-7-11-9-12(5-6-14(11)20)16(21)13-10-15(23-2)18(24-3)19(25-4)17(13)22/h5-10,22H,1-4H3

Standard InChI Key:  GESIDFQWZILMBW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3593872

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Associated Targets(Human)

HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KB (17409 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TUBB4B Tclin Tubulin (5180 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TUBB2B Tubulin (169 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: 341.36Molecular Weight (Monoisotopic): 341.1263AlogP: 3.14#Rotatable Bonds: 5
Polar Surface Area: 69.92Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.15CX Basic pKa: CX LogP: 3.63CX LogD: 3.56
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.72Np Likeness Score: 0.00

References

1. Lee HY, Chang CY, Lai MJ, Chuang HY, Kuo CC, Chang CY, Chang JY, Liou JP..  (2015)  Antimitotic and antivascular activity of heteroaroyl-2-hydroxy-3,4,5-trimethoxybenzenes.,  23  (15): [PMID:26160020] [10.1016/j.bmc.2015.06.043]

Source