1,3-difluoro-14-(3-fluorophenyl)-10-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one

ID: ALA5206621

PubChem CID: 168297405

Max Phase: Preclinical

Molecular Formula: C25H18F3N3O

Molecular Weight: 433.43

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)cc(F)c2N(c2cccc(F)c2)C31

Standard InChI:  InChI=1S/C25H18F3N3O/c1-13-5-6-21-18(9-13)17-7-8-30-24(22(17)29-21)31(16-4-2-3-14(26)10-16)23-19(25(30)32)11-15(27)12-20(23)28/h2-6,9-12,24,29H,7-8H2,1H3

Standard InChI Key:  ZKWGUWKJMQJVMW-UHFFFAOYSA-N

Molfile:  

 
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    1.7358    2.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA5206621

    ---

Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Huh-7 (12904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-HEP1 (1155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCCLM9 (119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP1 Tclin DNA topoisomerase I (7553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMMC-7721 (5516 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 433.43Molecular Weight (Monoisotopic): 433.1402AlogP: 5.74#Rotatable Bonds: 1
Polar Surface Area: 39.34Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.81CX LogD: 5.81
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -0.81

References

1. Lei F, Xiong Y, Wang Y, Zhang H, Liang Z, Li J, Feng Y, Hao X, Wang Z..  (2022)  Design, Synthesis, and Biological Evaluation of Novel Evodiamine Derivatives as Potential Antihepatocellular Carcinoma Agents.,  65  (11.0): [PMID:35639640] [10.1021/acs.jmedchem.2c00520]

Source