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(S)-1-(2-(6-fluoro-1H-indol-3-yl)ethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

ID: ALA4592339

Chembl Id: CHEMBL4592339

PubChem CID: 139267730

Max Phase: Preclinical

Molecular Formula: C22H23FN2O3

Molecular Weight: 382.44

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(F)ccc13)N(C=O)CC2

Standard InChI:  InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1

Standard InChI Key:  RBONXQJLLSKVHK-FQEVSTJZSA-N

Alternative Forms

  1. Parent:

    ALA4592339

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Associated Targets(Human)

PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE4A Tclin Phosphodiesterase 4 (3344 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

Calculated Properties

Molecular Weight: 382.44Molecular Weight (Monoisotopic): 382.1693AlogP: 4.01#Rotatable Bonds: 6
Polar Surface Area: 54.56Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.58CX LogD: 3.58
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.66Np Likeness Score: 0.17

References

1. Zhang X, Dong G, Li H, Chen W, Li J, Feng C, Gu Z, Zhu F, Zhang R, Li M, Tang W, Liu H, Xu Y..  (2019)  Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.,  62  (11): [PMID:31099559] [10.1021/acs.jmedchem.9b00518]

Source