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1,3-difluoro-14-(3-fluorophenyl)-10-hydroxy-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one ID: ALA5203347
PubChem CID: 168293297
Max Phase: Preclinical
Molecular Formula: C24H16F3N3O2
Molecular Weight: 435.41
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1c2cc(F)cc(F)c2N(c2cccc(F)c2)C2c3[nH]c4ccc(O)cc4c3CCN12
Standard InChI: InChI=1S/C24H16F3N3O2/c25-12-2-1-3-14(8-12)30-22-18(9-13(26)10-19(22)27)24(32)29-7-6-16-17-11-15(31)4-5-20(17)28-21(16)23(29)30/h1-5,8-11,23,28,31H,6-7H2
Standard InChI Key: ZCIBJAJRPYQVPL-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
-3.2762 1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5663 1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 2.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 1.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8279 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 1.1949 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
-0.4494 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 -1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 -1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 -1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -2.5418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 0.6074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -1.0503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 1.6947 0.0000 O 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 Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 435.41Molecular Weight (Monoisotopic): 435.1195AlogP: 5.14#Rotatable Bonds: 1Polar Surface Area: 59.57Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.55CX Basic pKa: ┄CX LogP: 5.00CX LogD: 4.99Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.44Np Likeness Score: -0.47
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 ]