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ID: ALA5284704
Max Phase: Preclinical
Molecular Formula: C24H18ClNO6
Molecular Weight: 451.86
Associated Items:
Representations
Canonical SMILES: COc1cc2oc(-c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)cc(=O)c2c(O)c1OC
Standard InChI: InChI=1S/C24H18ClNO6/c1-30-20-12-19-21(22(28)23(20)31-2)17(27)11-18(32-19)13-4-3-5-14(10-13)24(29)26-16-8-6-15(25)7-9-16/h3-12,28H,1-2H3,(H,26,29)
Standard InChI Key: QMNLJQCTWFYACQ-UHFFFAOYSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
NCI-H460 60772 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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SNB-19 46794 Activities
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UACC-62 47335 Activities
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OVCAR-4 44535 Activities
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OVCAR-8 47708 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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Hs-578T 29457 Activities
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Renal cancer cell line 72 Activities
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Breast carcinoma cell 217 Activities
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Lung cancer cell line 31 Activities
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Ovarian cancer cell line 109 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 451.86 | Molecular Weight (Monoisotopic): 451.0823 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.94 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.07 |
References
| 1. Hassan AHE, Lee KT, Lee YS.. (2020) Flavone-based arylamides as potential anticancers: Design, synthesis and in vitro cell-based/cell-free evaluations., 187 [PMID:31877541] [10.1016/j.ejmech.2019.111965] |
Source
Source(1):