1-(6-Ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-quinolin-2-yl)-N-((3-methyloxetan-3-yl)methyl)piperidin-4-amine

ID: ALA4434885

Chembl Id: CHEMBL4434885

PubChem CID: 135329122

Max Phase: Preclinical

Molecular Formula: C24H31N5O2

Molecular Weight: 421.55

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1

Standard InChI:  InChI=1S/C24H31N5O2/c1-4-17-5-6-21-18(11-17)12-20(23-26-16(2)28-31-23)22(27-21)29-9-7-19(8-10-29)25-13-24(3)14-30-15-24/h5-6,11-12,19,25H,4,7-10,13-15H2,1-3H3

Standard InChI Key:  MYBQADLXDCDTFA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4434885

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Associated Targets(Human)

OPRK1 Tclin Kappa opioid receptor (16155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OPRM1 Tclin Mu opioid receptor (19785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OPRD1 Tclin Delta opioid receptor (15096 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ2 Tchem Inward rectifier potassium channel 2 (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCN4 Tclin Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (92 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: 421.55Molecular Weight (Monoisotopic): 421.2478AlogP: 3.75#Rotatable Bonds: 6
Polar Surface Area: 76.31Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.28CX LogP: 4.11CX LogD: 1.36
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.65Np Likeness Score: -1.20

References

1. Guerrero M, Urbano M, Kim EK, Gamo AM, Riley S, Abgaryan L, Leaf N, Van Orden LJ, Brown SJ, Xie JY, Porreca F, Cameron MD, Rosen H, Roberts E..  (2019)  Design and Synthesis of a Novel and Selective Kappa Opioid Receptor (KOR) Antagonist (BTRX-335140).,  62  (4): [PMID:30707578] [10.1021/acs.jmedchem.8b01679]

Source