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

ID: ALA5172424

PubChem CID: 168270221

Max Phase: Preclinical

Molecular Formula: C24H16F3N3O

Molecular Weight: 419.41

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2cc(F)cc(F)c2N(c2cccc(F)c2)C2c3[nH]c4ccccc4c3CCN12

Standard InChI:  InChI=1S/C24H16F3N3O/c25-13-4-3-5-15(10-13)30-22-18(11-14(26)12-19(22)27)24(31)29-9-8-17-16-6-1-2-7-20(16)28-21(17)23(29)30/h1-7,10-12,23,28H,8-9H2

Standard InChI Key:  SMDBNTKGBPRURM-UHFFFAOYSA-N

Molfile:  

 
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    1.3803    2.5418    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:

    ALA5172424

    ---

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

Calculated Properties

Molecular Weight: 419.41Molecular Weight (Monoisotopic): 419.1245AlogP: 5.43#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: 5.30CX LogD: 5.30
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.45Np Likeness Score: -0.71

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