1-(6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-yl)azetidine-3-carboxamide

ID: ALA5199280

Chembl Id: CHEMBL5199280

PubChem CID: 168292052

Max Phase: Preclinical

Molecular Formula: C21H28N4O3

Molecular Weight: 384.48

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(N3CC(C(N)=O)C3)ccnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C21H28N4O3/c1-27-19-11-16-17(12-20(19)28-10-4-9-24-7-2-3-8-24)23-6-5-18(16)25-13-15(14-25)21(22)26/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H2,22,26)

Standard InChI Key:  XXEWGJVCAKGXAA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5199280

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Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 384.48Molecular Weight (Monoisotopic): 384.2161AlogP: 2.03#Rotatable Bonds: 8
Polar Surface Area: 80.92Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.28CX LogP: 1.10CX LogD: -1.67
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.70Np Likeness Score: -1.12

References

1. Randazzo P, Sinisi R, Gornati D, Bertuolo S, Bencheva L, De Matteo M, Nibbio M, Monteagudo E, Turcano L, Bianconi V, Peruzzi G, Summa V, Bresciani A, Mozzetta C, Di Fabio R..  (2022)  Identification and in vitro characterization of a new series of potent and highly selective G9a inhibitors as novel anti-fibroadipogenic agents.,  72  [PMID:35718104] [10.1016/j.bmcl.2022.128858]

Source