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ID: ALA409424
Max Phase: Preclinical
Molecular Formula: C21H20N4O2
Molecular Weight: 360.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)/C(=N\O)c1c-2c(N2CCNCC2)nc2ccccc12
Standard InChI: InChI=1S/C21H20N4O2/c1-27-13-6-7-14-16(12-13)20(24-26)18-15-4-2-3-5-17(15)23-21(19(14)18)25-10-8-22-9-11-25/h2-7,12,22,26H,8-11H2,1H3/b24-20+
Standard InChI Key: GQCBXEXLEOQUIJ-HIXSDJFHSA-N
Associated Targets(Human)
HeLa (62764 Activities)
SAS (201 Activities)
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AGS (1999 Activities)
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PC-3 (62116 Activities)
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A549 (127892 Activities)
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Detroit 551 (346 Activities)
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NCI-H1299 (3248 Activities)
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MDA-MB-231 (73002 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 360.42 | Molecular Weight (Monoisotopic): 360.1586 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.98 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.91 | CX Basic pKa: 8.78 | CX LogP: 2.03 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.52 |
References
| 1. Tseng CH, Chen YL, Lu PJ, Yang CN, Tzeng CC.. (2008) Synthesis and antiproliferative evaluation of certain indeno[1,2-c]quinoline derivatives., 16 (6): [PMID:18180162] [10.1016/j.bmc.2007.12.028] |
| 2. Tseng CH, Tzeng CC, Yang CL, Lu PJ, Chen HL, Li HY, Chuang YC, Yang CN, Chen YL.. (2010) Synthesis and antiproliferative evaluation of certain indeno[1,2-c]quinoline derivatives. Part 2., 53 (16): [PMID:20662543] [10.1021/jm1005447] |
| 3. Tseng C, Tzeng C, Chiu C, Yang C, Lu P, Chou C, Liu C, Chen Y. (2014) Synthesis and antiproliferative evaluation of 9-methoxy-6-(piperazin-1-yl)-11H-indeno[1,2-c]quinoline-11-one derivatives. Part 4, 5 (7): [10.1039/C4MD00133H] |
Source
Source(1):