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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 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: 463.46Molecular Weight (Monoisotopic): 463.1508AlogP: 5.83#Rotatable Bonds: 3Polar Surface Area: 48.57Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.50CX LogD: 5.50Aromatic 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 ]