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

ID: ALA5195846

Chembl Id: CHEMBL5195846

PubChem CID: 141473238

Max Phase: Preclinical

Molecular Formula: C17H23N3O2

Molecular Weight: 301.39

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(N)ccnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C17H23N3O2/c1-21-16-11-13-14(18)5-6-19-15(13)12-17(16)22-10-4-9-20-7-2-3-8-20/h5-6,11-12H,2-4,7-10H2,1H3,(H2,18,19)

Standard InChI Key:  QHYRXLJGNSPRGA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5195846

    ---

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
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 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: 301.39Molecular Weight (Monoisotopic): 301.1790AlogP: 2.69#Rotatable Bonds: 6
Polar Surface Area: 60.61Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.33CX LogP: 1.47CX LogD: -1.39
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.83Np Likeness Score: -0.79

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