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1,3-difluoro-14-(3-fluorophenyl)-5-oxo-5,7,8,13,13b,14-hexahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-10-yl acetate ID: ALA5187355
PubChem CID: 168283912
Max Phase: Preclinical
Molecular Formula: C26H18F3N3O3
Molecular Weight: 477.44
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)cc(F)c2N(c2cccc(F)c2)C31
Standard InChI: InChI=1S/C26H18F3N3O3/c1-13(33)35-17-5-6-22-19(12-17)18-7-8-31-25(23(18)30-22)32(16-4-2-3-14(27)9-16)24-20(26(31)34)10-15(28)11-21(24)29/h2-6,9-12,25,30H,7-8H2,1H3
Standard InChI Key: HYKRVNAQHOFNRI-UHFFFAOYSA-N
Molfile:
RDKit 2D
35 40 0 0 0 0 0 0 0 0999 V2000
-2.9195 1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 0.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 1.5157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0661 0.0930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 1.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -0.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -2.7350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 0.4138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 2.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -1.2436 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
32 34 2 0
18 35 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: 477.44Molecular Weight (Monoisotopic): 477.1300AlogP: 5.36#Rotatable Bonds: 2Polar Surface Area: 65.64Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.91CX LogD: 4.91Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.31Np Likeness Score: -0.55
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 ]