2-fluoro-4-((1R)-2-(1-(4-isopropylphenyl)ethyl)-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-6-methylphenol hydrochloride

ID: ALA5184469

PubChem CID: 163242274

Max Phase: Preclinical

Molecular Formula: C29H34FNO2

Molecular Weight: 447.59

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1-c1cc(C)c(O)c(F)c1)CCN(C(C)c1ccc(C(C)C)cc1)[C@@H]2C

Standard InChI:  InChI=1S/C29H34FNO2/c1-17(2)21-7-9-22(10-8-21)19(4)31-14-13-25-24(20(31)5)11-12-27(33-6)28(25)23-15-18(3)29(32)26(30)16-23/h7-12,15-17,19-20,32H,13-14H2,1-6H3/t19?,20-/m1/s1

Standard InChI Key:  IEOUFSBPBRXHCU-GFOWMXPYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5184469

    ---

Associated Targets(Human)

GIPR Tchem Gastric inhibitory polypeptide receptor (542 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: 447.59Molecular Weight (Monoisotopic): 447.2574AlogP: 7.32#Rotatable Bonds: 5
Polar Surface Area: 32.70Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.32CX Basic pKa: 8.94CX LogP: 6.94CX LogD: 6.33
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.44Np Likeness Score: -0.10

References

1. Sabnis RW..  (2022)  Novel 6-Methoxy-3,4-dihydro-1H-isoquinoline Compounds for Treating Diabetes.,  13  (6.0): [PMID:35707151] [10.1021/acsmedchemlett.2c00220]

Source