9-(3,4-Dichlorophenyl)-4-(2-hydroxyethyl)-6,7-dimethoxy-4,9-dihydrofuro[3,4-b]quinolin-1(3H)-one

ID: ALA3338380

Chembl Id: CHEMBL3338380

PubChem CID: 118715253

Max Phase: Preclinical

Molecular Formula: C21H19Cl2NO5

Molecular Weight: 436.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)N(CCO)C1=C(C(=O)OC1)C2c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C21H19Cl2NO5/c1-27-17-8-12-15(9-18(17)28-2)24(5-6-25)16-10-29-21(26)20(16)19(12)11-3-4-13(22)14(23)7-11/h3-4,7-9,19,25H,5-6,10H2,1-2H3

Standard InChI Key:  AXLSHUIKUMFIQG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3338380

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Associated Targets(Human)

PIM1 Tchem Interferon-induced guanylate-binding protein 1/Serine/threonine-protein kinase pim-1 (47 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: 436.29Molecular Weight (Monoisotopic): 435.0640AlogP: 3.77#Rotatable Bonds: 5
Polar Surface Area: 68.23Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.21CX Basic pKa: CX LogP: 3.56CX LogD: 3.56
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.72Np Likeness Score: -0.23

References

1. Andreoli M, Persico M, Kumar A, Orteca N, Kumar V, Pepe A, Mahalingam S, Alegria AE, Petrella L, Sevciunaite L, Camperchioli A, Mariani M, Di Dato A, Novellino E, Scambia G, Malhotra SV, Ferlini C, Fattorusso C..  (2014)  Identification of the first inhibitor of the GBP1:PIM1 interaction. Implications for the development of a new class of anticancer agents against paclitaxel resistant cancer cells.,  57  (19): [PMID:25211704] [10.1021/jm5009902]

Source