(3R)-N'-((E)-cyclohexylmethylene)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide

ID: ALA5286948

Max Phase: Preclinical

Molecular Formula: C20H26N4O

Molecular Weight: 338.46

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC1N[C@@H](C(=O)N/N=C/C2CCCCC2)Cc2c1[nH]c1ccccc21

Standard InChI:  InChI=1S/C20H26N4O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(25)24-21-12-14-7-3-2-4-8-14/h5-6,9-10,12-14,18,22-23H,2-4,7-8,11H2,1H3,(H,24,25)/b21-12+/t13?,18-/m1/s1

Standard InChI Key:  IKYRSJJQVGMIEN-XYEBFHTQSA-N

Molfile:  

 
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    2.5364    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA5286948

    ---

Associated Targets(non-human)

Tobacco mosaic virus (2972 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

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 338.46Molecular Weight (Monoisotopic): 338.2107AlogP: 3.43#Rotatable Bonds: 3
Polar Surface Area: 69.28Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.75CX Basic pKa: 7.21CX LogP: 3.07CX LogD: 2.86
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.59Np Likeness Score: 0.03

References

1. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X..  (2021)  A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective.,  225  [PMID:34479038] [10.1016/j.ejmech.2021.113815]

Source