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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 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: 453.85Molecular Weight (Monoisotopic): 453.0856AlogP: 6.09#Rotatable Bonds: 1Polar Surface Area: 39.34Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.90CX LogD: 5.90Aromatic 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 ]