4-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propoxy)-9H-carbazole

ID: ALA4641718

PubChem CID: 156016555

Max Phase: Preclinical

Molecular Formula: C26H29N3O2

Molecular Weight: 415.54

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCOc2cccc3[nH]c4ccccc4c23)CC1

Standard InChI:  InChI=1S/C26H29N3O2/c1-30-24-12-5-4-11-23(24)29-17-15-28(16-18-29)14-7-19-31-25-13-6-10-22-26(25)20-8-2-3-9-21(20)27-22/h2-6,8-13,27H,7,14-19H2,1H3

Standard InChI Key:  RRLKVORMCWCCJB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4641718

    ---

Associated Targets(Human)

SK-MEL-5 (47095 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-375 (9258 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: 415.54Molecular Weight (Monoisotopic): 415.2260AlogP: 4.92#Rotatable Bonds: 7
Polar Surface Area: 40.73Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.71CX LogP: 4.59CX LogD: 4.11
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.44Np Likeness Score: -0.76

References

1. Chang Q, Long J, Hu L, Chen Z, Li Q, Hu G..  (2020)  Drug repurposing and rediscovery: Design, synthesis and preliminary biological evaluation of 1-arylamino-3-aryloxypropan-2-ols as anti-melanoma agents.,  28  (9): [PMID:32216987] [10.1016/j.bmc.2020.115404]

Source