Ethyl-2-(3-(3-chloroquinoxalin-2-yl)-5-methoxy-1H-indol-1-yl)acetate

ID: ALA4584299

Chembl Id: CHEMBL4584299

PubChem CID: 155566295

Max Phase: Preclinical

Molecular Formula: C21H18ClN3O3

Molecular Weight: 395.85

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21

Standard InChI:  InChI=1S/C21H18ClN3O3/c1-3-28-19(26)12-25-11-15(14-10-13(27-2)8-9-18(14)25)20-21(22)24-17-7-5-4-6-16(17)23-20/h4-11H,3,12H2,1-2H3

Standard InChI Key:  BTTMBJUVQUXNAF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4584299

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Associated Targets(Human)

PDE4C Tclin Phosphodiesterase 4C (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE4D Tclin Phosphodiesterase 4D (3546 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: 395.85Molecular Weight (Monoisotopic): 395.1037AlogP: 4.48#Rotatable Bonds: 5
Polar Surface Area: 66.24Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.14CX LogP: 4.30CX LogD: 4.30
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -1.05

References

1. Sunke R, Bankala R, Thirupataiah B, Ramarao EVVS, Kumar JS, Doss HM, Medishetti R, Kulkarni P, Kapavarapu RK, Rasool M, Mudgal J, Mathew JE, Shenoy GG, Parsa KVL, Pal M..  (2019)  InCl3 mediated heteroarylation of indoles and their derivatization via CH activation strategy: Discovery of 2-(1H-indol-3-yl)-quinoxaline derivatives as a new class of PDE4B selective inhibitors for arthritis and/or multiple sclerosis.,  174  [PMID:31035240] [10.1016/j.ejmech.2019.04.020]

Source