Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

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

ID: ALA5191804

PubChem CID: 168285293

Max Phase: Preclinical

Molecular Formula: C26H20F3N3O2

Molecular Weight: 463.46

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)cc(F)c2N(c2cccc(F)c2)C31

Standard InChI:  InChI=1S/C26H20F3N3O2/c1-2-34-17-6-7-22-19(13-17)18-8-9-31-25(23(18)30-22)32(16-5-3-4-14(27)10-16)24-20(26(31)33)11-15(28)12-21(24)29/h3-7,10-13,25,30H,2,8-9H2,1H3

Standard InChI Key:  LLHXMPSXEPEXGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
   -2.9195    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -2.7348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    0.4140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.2435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  1  1  0
  5  4  2  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  8  5  1  0
  7  9  1  0
  8  9  2  0
  8 11  1  0
 10 11  1  0
 12 10  1  0
  9 13  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 16 15  1  0
 14 17  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 15 28  2  0
 26 29  1  0
 20 30  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 18 34  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5191804

    ---

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: 463.46Molecular Weight (Monoisotopic): 463.1508AlogP: 5.83#Rotatable Bonds: 3
Polar Surface Area: 48.57Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.50CX LogD: 5.50
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.42Np Likeness Score: -0.85

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