9-Methyl-3-(1-(2-methylquinolin-4-yl)vinyl)-9H-carbazole

ID: ALA4584494

Chembl Id: CHEMBL4584494

PubChem CID: 135393502

Max Phase: Preclinical

Molecular Formula: C25H20N2

Molecular Weight: 348.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(c1ccc2c(c1)c1ccccc1n2C)c1cc(C)nc2ccccc12

Standard InChI:  InChI=1S/C25H20N2/c1-16-14-21(19-8-4-6-10-23(19)26-16)17(2)18-12-13-25-22(15-18)20-9-5-7-11-24(20)27(25)3/h4-15H,2H2,1,3H3

Standard InChI Key:  QFMFGYHKBRNDLH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4584494

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Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K-562R (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 (380 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: 348.45Molecular Weight (Monoisotopic): 348.1626AlogP: 6.25#Rotatable Bonds: 2
Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.20CX LogP: 5.77CX LogD: 5.77
Aromatic Rings: 5Heavy Atoms: 27QED Weighted: 0.37Np Likeness Score: -0.56

References

1. Naret T, Khelifi I, Provot O, Bignon J, Levaique H, Dubois J, Souce M, Kasselouri A, Deroussent A, Paci A, Varela PF, Gigant B, Alami M, Hamze A..  (2019)  1,1-Diheterocyclic Ethylenes Derived from Quinaldine and Carbazole as New Tubulin-Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation.,  62  (4): [PMID:30525602] [10.1021/acs.jmedchem.8b01386]

Source