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

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

ID: ALA5175429

PubChem CID: 168274522

Max Phase: Preclinical

Molecular Formula: C24H15ClF3N3O

Molecular Weight: 453.85

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2cc(F)cc(F)c2N(c2cccc(F)c2)C2c3[nH]c4ccc(Cl)cc4c3CCN12

Standard InChI:  InChI=1S/C24H15ClF3N3O/c25-12-4-5-20-17(8-12)16-6-7-30-23(21(16)29-20)31(15-3-1-2-13(26)9-15)22-18(24(30)32)10-14(27)11-19(22)28/h1-5,8-11,23,29H,6-7H2

Standard InChI Key:  CQHFWKOHBYRFQG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -3.2758    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    2.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -2.5415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    0.6074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -1.0501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    1.6944    0.0000 Cl  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
 18 31  1  0
  1 32  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5175429

    ---

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: 453.85Molecular Weight (Monoisotopic): 453.0856AlogP: 6.09#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: 5.90CX LogD: 5.90
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.38Np Likeness Score: -0.91

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