1-(2-ethyl-8-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol hydrochloride

ID: ALA5271548

Max Phase: Preclinical

Molecular Formula: C29H36ClN3O

Molecular Weight: 441.62

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCN1CCc2c(c3cc(C)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl

Standard InChI:  InChI=1S/C29H35N3O.ClH/c1-3-30-15-14-29-25(19-30)24-16-20(2)12-13-28(24)32(29)18-21(33)17-31-26-10-6-4-8-22(26)23-9-5-7-11-27(23)31;/h4,6,8,10,12-13,16,21,33H,3,5,7,9,11,14-15,17-19H2,1-2H3;1H

Standard InChI Key:  BJTREBKOIDTYLT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.2053   -2.1428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7135    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6036    1.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5613   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

BCHE Tclin Butyrylcholinesterase (7174 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: 441.62Molecular Weight (Monoisotopic): 441.2780AlogP: 5.22#Rotatable Bonds: 5
Polar Surface Area: 33.33Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.34CX LogP: 5.55CX LogD: 5.27
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -0.76

References

1. Dai J, Dan W, Zhang Y, Wang J..  (2018)  Recent developments on synthesis and biological activities of γ-carboline.,  157  [PMID:30103193] [10.1016/j.ejmech.2018.08.015]

Source