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ID: ALA4753149
Max Phase: Preclinical
Molecular Formula: C23H26ClFN4O
Molecular Weight: 428.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCOc2cccc3nc(Nc4ccc(Cl)c(F)c4)ccc23)CC1
Standard InChI: InChI=1S/C23H26ClFN4O/c1-28-11-13-29(14-12-28)10-3-15-30-22-5-2-4-21-18(22)7-9-23(27-21)26-17-6-8-19(24)20(25)16-17/h2,4-9,16H,3,10-15H2,1H3,(H,26,27)
Standard InChI Key: JCKQQBQPFCXZCA-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
K562 73714 Activities
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SR 39847 Activities
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A549 127892 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 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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SF-295 48000 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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SK-MEL-28 48833 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-8 47708 Activities
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A498 42825 Activities
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RXF 393 41971 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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MDA-MB-468 9477 Activities
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Panel leukemia (Carcinoma cell lines) 209 Activities
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Panel colon (Carcinoma cell lines) 149 Activities
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Panel CNS (Carcinoma cell lines) 148 Activities
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Panel melanoma (Carcinoma cell lines) 142 Activities
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Panel ovarian (Carcinoma cell lines) 142 Activities
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Panel renal (Carcinoma cell lines) 134 Activities
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Panel prostate (Carcinoma cell lines) 116 Activities
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Panel breast (Carcinoma cell lines) 123 Activities
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Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 428.94 | Molecular Weight (Monoisotopic): 428.1779 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 4.68 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.82 |
References
| 1. El-Damasy AK,Cho NC,Pae AN,Kim EE,Keum G. (2016) Novel 5-substituted-2-anilinoquinolines with 3-(morpholino or 4-methylpiperazin-1-yl)propoxy moiety as broad spectrum antiproliferative agents: Synthesis, cell based assays and kinase screening., 26 (14.0): [PMID:27241691] [10.1016/j.bmcl.2016.05.047] |
Source
Source(1):